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IBS-ZINC06624498

 MMsINC code: MMs01958596
Type: Neutral
Formula: C21H20ClN3O
SMILES:   Clc1cc2c3c([nH]c2cc1)C1(NCC3)c2c(N(CCC)C1=O)cccc2
InChI:   InChI=1/C21H20ClN3O/c1-2-11-25-18-6-4-3-5-16(18)21(20(25)26)19-14(9-10-23-21)15-12-13(22)7-8-17(15)24-19/h3-8,12,23-24H,2,9-11H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.864 g/mol  logS: -5.02818  SlogP: 4.27867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283178  Sterimol/B1: 2.43975  Sterimol/B2: 4.30395  Sterimol/B3: 5.22991
  Sterimol/B4: 7.88616  Sterimol/L: 15.8327 
 
 Surface and Volume Properties
  Accessible surface: 595.325  Positive charged surface: 343.988  Negative charged surface: 245.743  Volume: 342.5
  Hydrophobic surface: 521.174  Hydrophilic surface: 74.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01958597
IBS-ZINC06624498