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ENAMINE-ZINC07015722

 MMsINC code: MMs01720741
Type: Neutral
Formula: C18H22N4O2
SMILES:   O=C1N(CN2CCCCC2)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H22N4O2/c23-17-16(10-13-11-19-15-7-3-2-6-14(13)15)20-18(24)22(17)12-21-8-4-1-5-9-21/h2-3,6-7,11,16,19H,1,4-5,8-10,12H2,(H,20,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.5113  SlogP: 2.07417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757948  Sterimol/B1: 2.45938  Sterimol/B2: 3.7498  Sterimol/B3: 3.9474
  Sterimol/B4: 7.31389  Sterimol/L: 16.0866 
 
 Surface and Volume Properties
  Accessible surface: 567.729  Positive charged surface: 384  Negative charged surface: 180.431  Volume: 314.625
  Hydrophobic surface: 430.42  Hydrophilic surface: 137.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.