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COMGENEX-ZINC06711970

 MMsINC code: MMs01191637
Type: Neutral
Formula: C22H26ClN3O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCCN(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H26ClN3O/c1-25(2)13-12-24-22(27)14-19(16-8-10-17(23)11-9-16)20-15-26(3)21-7-5-4-6-18(20)21/h4-11,15,19H,12-14H2,1-3H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.923 g/mol  logS: -3.93295  SlogP: 4.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120126  Sterimol/B1: 2.3462  Sterimol/B2: 4.03819  Sterimol/B3: 7.44282
  Sterimol/B4: 8.45706  Sterimol/L: 17.9495 
 
 Surface and Volume Properties
  Accessible surface: 691.148  Positive charged surface: 466.889  Negative charged surface: 219.484  Volume: 384
  Hydrophobic surface: 645.131  Hydrophilic surface: 46.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01191638
COMGENEX-ZINC06711970