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ENAMINE-ZINC03431629

 MMsINC code: MMs01438021
Type: Neutral
Formula: C19H23ClN4O2
SMILES:   Clc1cc(NC(=O)C(N2CCN(CC2)c2ncccc2)C)c(OC)cc1
InChI:   InChI=1/C19H23ClN4O2/c1-14(19(25)22-16-13-15(20)6-7-17(16)26-2)23-9-11-24(12-10-23)18-5-3-4-8-21-18/h3-8,13-14H,9-12H2,1-2H3,(H,22,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.872 g/mol  logS: -3.52045  SlogP: 2.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630035  Sterimol/B1: 2.27761  Sterimol/B2: 3.49326  Sterimol/B3: 3.9347
  Sterimol/B4: 8.66392  Sterimol/L: 18.5362 
 
 Surface and Volume Properties
  Accessible surface: 633.75  Positive charged surface: 433.015  Negative charged surface: 200.734  Volume: 352.75
  Hydrophobic surface: 561.925  Hydrophilic surface: 71.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01438022
ENAMINE-ZINC03431629