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NCID-ZINC01613482

 MMsINC code: MMs02263614
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NCCN(C)C)c1c2nc(c3c(c2ccc1)cccc3)-c1ncccc1
InChI:   InChI=1/C23H22N4O/c1-27(2)15-14-25-23(28)19-11-7-10-17-16-8-3-4-9-18(16)22(26-21(17)19)20-12-5-6-13-24-20/h3-13H,14-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -5.00116  SlogP: 3.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172046  Sterimol/B1: 2.44516  Sterimol/B2: 3.82703  Sterimol/B3: 6.44206
  Sterimol/B4: 7.08837  Sterimol/L: 18.2548 
 
 Surface and Volume Properties
  Accessible surface: 658.544  Positive charged surface: 447.374  Negative charged surface: 193.274  Volume: 368.5
  Hydrophobic surface: 598.434  Hydrophilic surface: 60.11
 
 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


MMs02263615
NCID-ZINC01613482