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PUBCHEM-ZINC06269096

 MMsINC code: MMs03649876
Type: Neutral
Formula: C20H20ClN3
SMILES:   Clc1cc(ccc1)C(N1CCNCC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C20H20ClN3/c21-19-3-1-2-16(13-19)20(24-10-8-22-9-11-24)17-4-5-18-14-23-7-6-15(18)12-17/h1-7,12-14,20,22H,8-11H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.854 g/mol  logS: -4.29404  SlogP: 3.9783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20766  Sterimol/B1: 2.65742  Sterimol/B2: 3.01924  Sterimol/B3: 5.90521
  Sterimol/B4: 9.5467  Sterimol/L: 14.157 
 
 Surface and Volume Properties
  Accessible surface: 572.816  Positive charged surface: 378.311  Negative charged surface: 184.456  Volume: 326.25
  Hydrophobic surface: 525.661  Hydrophilic surface: 47.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03649877
PUBCHEM-ZINC06269096