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COMGENEX-ZINC06872208

 MMsINC code: MMs01219206
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCC(C)C)c1ccccc1C
InChI:   InChI=1/C24H29N3O3/c1-16(2)15-25-23(28)21(13-18-10-5-4-6-11-18)26-24(29)22-14-20(27-30-22)19-12-8-7-9-17(19)3/h4-12,16,21-22H,13-15H2,1-3H3,(H,25,28)(H,26,29)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.32728  SlogP: 2.98769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441391  Sterimol/B1: 3.0167  Sterimol/B2: 4.13304  Sterimol/B3: 6.67505
  Sterimol/B4: 7.05797  Sterimol/L: 19.3774 
 
 Surface and Volume Properties
  Accessible surface: 727.307  Positive charged surface: 459.627  Negative charged surface: 267.681  Volume: 410.25
  Hydrophobic surface: 602.719  Hydrophilic surface: 124.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.