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NCID-ZINC05808510

 MMsINC code: MMs02498555
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(nc2ccc1)cc(cc3)C
InChI:   InChI=1/C18H20N4O/c1-12-7-8-14-16(11-12)20-15-6-4-5-13(17(15)21-14)18(23)19-9-10-22(2)3/h4-8,11H,9-10H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.0175  SlogP: 2.38282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143616  Sterimol/B1: 2.96338  Sterimol/B2: 3.22649  Sterimol/B3: 3.24201
  Sterimol/B4: 7.51633  Sterimol/L: 18.7015 
 
 Surface and Volume Properties
  Accessible surface: 589.152  Positive charged surface: 421.163  Negative charged surface: 167.989  Volume: 310.625
  Hydrophobic surface: 499.609  Hydrophilic surface: 89.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02498556
NCID-ZINC05808510