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ENAMINE-ZINC06850234

 MMsINC code: MMs01705700
Type: Ionized
Formula: C18H20N5O+
SMILES:   O=C(Nc1cc(ccc1)C#N)C[NH+]1CCN(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -2.73511  SlogP: 0.296884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517018  Sterimol/B1: 2.39104  Sterimol/B2: 3.76288  Sterimol/B3: 4.89026
  Sterimol/B4: 5.56546  Sterimol/L: 18.9118 
 
 Surface and Volume Properties
  Accessible surface: 602.155  Positive charged surface: 411.575  Negative charged surface: 190.58  Volume: 325.125
  Hydrophobic surface: 439.461  Hydrophilic surface: 162.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01705699
ENAMINE-ZINC06850234