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ENAMINE-ZINC05342612

 MMsINC code: MMs01608175
Type: Neutral
Formula: C20H24N4O3
SMILES:   O=C1N(C(C(=O)N2CCCCC2)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N4O3/c1-13(18(25)23-9-5-2-6-10-23)24-19(26)17(22-20(24)27)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,12-13,17,21H,2,5-6,9-11H2,1H3,(H,22,27)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.3017  SlogP: 2.03177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576883  Sterimol/B1: 2.32092  Sterimol/B2: 2.66613  Sterimol/B3: 5.2401
  Sterimol/B4: 6.45707  Sterimol/L: 19.0555 
 
 Surface and Volume Properties
  Accessible surface: 622.568  Positive charged surface: 408.473  Negative charged surface: 209.455  Volume: 351.125
  Hydrophobic surface: 454.096  Hydrophilic surface: 168.472
 
 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.