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PUBCHEM-ZINC03740421

 MMsINC code: MMs03066318
Type: Neutral
Formula: C22H21Cl2N3O
SMILES:   Clc1c2c([nH]c(-c3nc4c(cccc4)c(OC)c3)c2CCCCN)c(Cl)cc1
InChI:   InChI=1/C22H21Cl2N3O/c1-28-19-12-18(26-17-8-3-2-6-13(17)19)21-14(7-4-5-11-25)20-15(23)9-10-16(24)22(20)27-21/h2-3,6,8-10,12,27H,4-5,7,11,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.336 g/mol  logS: -6.27619  SlogP: 5.97987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428635  Sterimol/B1: 2.78325  Sterimol/B2: 3.08656  Sterimol/B3: 3.42932
  Sterimol/B4: 11.8685  Sterimol/L: 15.464 
 
 Surface and Volume Properties
  Accessible surface: 653.239  Positive charged surface: 375.53  Negative charged surface: 267.279  Volume: 379.75
  Hydrophobic surface: 553.568  Hydrophilic surface: 99.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03066319
PUBCHEM-ZINC03740421