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IBS-ZINC05556891

 MMsINC code: MMs01955657
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CCN(CC2)Cc2ccccc2)cc1O
InChI:   InChI=1/C21H21ClN2O3/c22-18-11-17-16(10-21(26)27-20(17)12-19(18)25)14-24-8-6-23(7-9-24)13-15-4-2-1-3-5-15/h1-5,10-12,25H,6-9,13-14H2

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Potential Energy
Epot(MMFF94)=130.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -4.86545  SlogP: 3.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111032  Sterimol/B1: 3.76411  Sterimol/B2: 3.86199  Sterimol/B3: 4.53669
  Sterimol/B4: 7.73073  Sterimol/L: 14.8532 
 
 Surface and Volume Properties
  Accessible surface: 623.213  Positive charged surface: 367.703  Negative charged surface: 255.511  Volume: 353.625
  Hydrophobic surface: 496.871  Hydrophilic surface: 126.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01955658
IBS-ZINC05556891