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CHEMDIV-ZINC06877590

 MMsINC code: MMs01053025
Type: Neutral
Formula: C20H26ClN3O2
SMILES:   Clc1cc(NC(=O)N(Cc2occc2)C2CCN(CC2)CC)ccc1C
InChI:   InChI=1/C20H26ClN3O2/c1-3-23-10-8-17(9-11-23)24(14-18-5-4-12-26-18)20(25)22-16-7-6-15(2)19(21)13-16/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.9 g/mol  logS: -4.51391  SlogP: 5.02622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118167  Sterimol/B1: 2.16308  Sterimol/B2: 4.02013  Sterimol/B3: 4.45144
  Sterimol/B4: 10.2419  Sterimol/L: 15.9355 
 
 Surface and Volume Properties
  Accessible surface: 645.487  Positive charged surface: 398.685  Negative charged surface: 246.802  Volume: 364.375
  Hydrophobic surface: 591.654  Hydrophilic surface: 53.833
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01053026
CHEMDIV-ZINC06877590