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CHEMDIV-ZINC06913517

 MMsINC code: MMs01060140
Type: Neutral
Formula: C22H26ClN3O
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCN(C)C)c(C)c1C
InChI:   InChI=1/C22H26ClN3O/c1-15-16(2)26(14-17-5-8-19(23)9-6-17)21-10-7-18(13-20(15)21)22(27)24-11-12-25(3)4/h5-10,13H,11-12,14H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.923 g/mol  logS: -4.58886  SlogP: 4.51764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395844  Sterimol/B1: 2.28458  Sterimol/B2: 3.55721  Sterimol/B3: 4.69226
  Sterimol/B4: 10.3342  Sterimol/L: 18.6977 
 
 Surface and Volume Properties
  Accessible surface: 681.769  Positive charged surface: 429.111  Negative charged surface: 246.852  Volume: 382.875
  Hydrophobic surface: 620.024  Hydrophilic surface: 61.745
 
 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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Ions/Tautomers related molecules


MMs01060141
CHEMDIV-ZINC06913517