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ANALYTICONDISCOVERY-ZINC04277966

 MMsINC code: MMs00035481
Type: Neutral
Formula: C23H31N5O3
SMILES:   O=C(N1CCNCC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1CCCCC1
InChI:   InChI=1/C23H31N5O3/c24-21(29)19(12-16-13-26-18-9-5-4-8-17(16)18)27-22(30)20-14-25-10-11-28(20)23(31)15-6-2-1-3-7-15/h4-5,8-9,13,15,19-20,25-26H,1-3,6-7,10-12,14H2,(H2,24,29)(H,27,30)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -3.99782  SlogP: 1.06117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187055  Sterimol/B1: 3.35848  Sterimol/B2: 3.36917  Sterimol/B3: 5.58694
  Sterimol/B4: 9.38169  Sterimol/L: 12.8323 
 
 Surface and Volume Properties
  Accessible surface: 663.98  Positive charged surface: 488.156  Negative charged surface: 172.614  Volume: 411.75
  Hydrophobic surface: 484.211  Hydrophilic surface: 179.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.