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PUBCHEM-ZINC03740960

 MMsINC code: MMs03066612
Type: Neutral
Formula: C22H21Cl2N3O
SMILES:   Clc1cc(Cl)cc2c1[nH]c(-c1nc3c(cccc3)c(OC)c1)c2CCCCN
InChI:   InChI=1/C22H21Cl2N3O/c1-28-20-12-19(26-18-8-3-2-7-15(18)20)22-14(6-4-5-9-25)16-10-13(23)11-17(24)21(16)27-22/h2-3,7-8,10-12,27H,4-6,9,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8224 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: 0.0414607  Sterimol/B1: 2.56575  Sterimol/B2: 3.06227  Sterimol/B3: 3.42785
  Sterimol/B4: 12.0118  Sterimol/L: 16.7293 
 
 Surface and Volume Properties
  Accessible surface: 666.568  Positive charged surface: 373.066  Negative charged surface: 283.072  Volume: 381.5
  Hydrophobic surface: 567.072  Hydrophilic surface: 99.496
 
 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


MMs03066613
PUBCHEM-ZINC03740960