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PUBCHEM-ZINC03740860

 MMsINC code: MMs03066564
Type: Neutral
Formula: C22H22ClN3O
SMILES:   Clc1c2[nH]c(-c3nc4c(cccc4)c(OC)c3)c(c2ccc1)CCCCN
InChI:   InChI=1/C22H22ClN3O/c1-27-20-13-19(25-18-11-3-2-8-16(18)20)22-15(7-4-5-12-24)14-9-6-10-17(23)21(14)26-22/h2-3,6,8-11,13,26H,4-5,7,12,24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.891 g/mol  logS: -5.5419  SlogP: 5.32647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419012  Sterimol/B1: 2.5267  Sterimol/B2: 3.0746  Sterimol/B3: 3.41152
  Sterimol/B4: 12.036  Sterimol/L: 15.5627 
 
 Surface and Volume Properties
  Accessible surface: 643.072  Positive charged surface: 396.006  Negative charged surface: 236.636  Volume: 367.25
  Hydrophobic surface: 543.576  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


MMs03066565
PUBCHEM-ZINC03740860