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ENAMINE-ZINC06850234

 MMsINC code: MMs01705699
Type: Neutral
Formula: C18H19N5O
SMILES:   O=C(Nc1cc(ccc1)C#N)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H19N5O/c19-13-15-4-3-5-16(12-15)21-18(24)14-22-8-10-23(11-9-22)17-6-1-2-7-20-17/h1-7,12H,8-11,14H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -2.7595  SlogP: 1.71398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332974  Sterimol/B1: 3.03594  Sterimol/B2: 3.77782  Sterimol/B3: 4.40115
  Sterimol/B4: 6.54221  Sterimol/L: 18.1364 
 
 Surface and Volume Properties
  Accessible surface: 589.857  Positive charged surface: 406.073  Negative charged surface: 183.784  Volume: 314.25
  Hydrophobic surface: 446.122  Hydrophilic surface: 143.735
 
 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


MMs01705700
ENAMINE-ZINC06850234