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ENAMINE-ZINC06787986

 MMsINC code: MMs01697874
Type: Tautomer
Formula: C19H20ClN3
SMILES:   Clc1n(nc(C)c1CNCCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H20ClN3/c1-15-18(14-21-13-12-16-8-4-2-5-9-16)19(20)23(22-15)17-10-6-3-7-11-17/h2-11,21H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.843 g/mol  logS: -4.4676  SlogP: 4.43279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378651  Sterimol/B1: 2.13967  Sterimol/B2: 2.86303  Sterimol/B3: 3.93555
  Sterimol/B4: 7.72419  Sterimol/L: 19.2754 
 
 Surface and Volume Properties
  Accessible surface: 607.939  Positive charged surface: 334.912  Negative charged surface: 273.027  Volume: 327.875
  Hydrophobic surface: 578.324  Hydrophilic surface: 29.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01697873
ENAMINE-ZINC06787986