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ANALYTICONDISCOVERY-ZINC03839160

MMsINC code: MMs00026420

Type: Neutral
Formula: C24H30N6O4
SMILES:   O=C(N1CCC(NC(=O)NCC=C)C1C(=O)NC(Cc1ccccc1)C(=O)N)c1n(ccc1)C
InChI:   InChI=1/C24H30N6O4/c1-3-12-26-24(34)28-17-11-14-30(23(33)19-10-7-13-29(19)2)20(17)22(32)27-18(21(25)31)15-16-8-5-4-6-9-16/h3-10,13,17-18,20H,1,11-12,14-15H2,2H3,(H2,25,31)(H,27,32)(H2,26,28,34)/t17-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.2754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.542 g/mol  logS: -3.0563  SlogP: 0.66537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109764  Sterimol/B1: 2.43676  Sterimol/B2: 6.20145  Sterimol/B3: 6.36633
  Sterimol/B4: 7.19104  Sterimol/L: 17.9501 
 
 Surface and Volume Properties
  Accessible surface: 731.985  Positive charged surface: 468.595  Negative charged surface: 263.389  Volume: 446.375
  Hydrophobic surface: 476.23  Hydrophilic surface: 255.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.