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IBS-ZINC02100933

 MMsINC code: MMs01785034
Type: Neutral
Formula: C20H22ClN3O
SMILES:   Clc1cc(NC(=O)N2C3C(c4cc(ccc24)C)CN(CC3)C)ccc1
InChI:   InChI=1/C20H22ClN3O/c1-13-6-7-18-16(10-13)17-12-23(2)9-8-19(17)24(18)20(25)22-15-5-3-4-14(21)11-15/h3-7,10-11,17,19H,8-9,12H2,1-2H3,(H,22,25)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.869 g/mol  logS: -4.6612  SlogP: 4.48822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384693  Sterimol/B1: 2.2351  Sterimol/B2: 3.0202  Sterimol/B3: 3.43796
  Sterimol/B4: 10.354  Sterimol/L: 15.8338 
 
 Surface and Volume Properties
  Accessible surface: 607.424  Positive charged surface: 378.329  Negative charged surface: 229.096  Volume: 338.875
  Hydrophobic surface: 577.978  Hydrophilic surface: 29.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01785035
IBS-ZINC02100933