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ENAMINE-ZINC06653762

 MMsINC code: MMs01693887
Type: Neutral
Formula: C20H21ClN4O
SMILES:   Clc1nc2cc(OC)ccc2cc1CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H21ClN4O/c1-26-17-6-5-15-12-16(20(21)23-18(15)13-17)14-24-8-10-25(11-9-24)19-4-2-3-7-22-19/h2-7,12-13H,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.868 g/mol  logS: -3.86451  SlogP: 3.8804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612515  Sterimol/B1: 3.27473  Sterimol/B2: 4.01507  Sterimol/B3: 4.06951
  Sterimol/B4: 6.75527  Sterimol/L: 19.0466 
 
 Surface and Volume Properties
  Accessible surface: 615.035  Positive charged surface: 422.217  Negative charged surface: 188.378  Volume: 351.5
  Hydrophobic surface: 551.02  Hydrophilic surface: 64.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01693888
ENAMINE-ZINC06653762