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NCID-ZINC04726532

 MMsINC code: MMs02398498
Type: Neutral
Formula: C25H34ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCCN(CC)CC)c2cc1
InChI:   InChI=1/C25H34ClN3O/c1-4-29(5-2)16-10-8-6-7-9-15-27-25-21-13-11-19(26)17-24(21)28-23-14-12-20(30-3)18-22(23)25/h11-14,17-18H,4-10,15-16H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.02 g/mol  logS: -6.27584  SlogP: 6.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325823  Sterimol/B1: 2.23456  Sterimol/B2: 5.00667  Sterimol/B3: 7.33176
  Sterimol/B4: 8.21325  Sterimol/L: 20.2331 
 
 Surface and Volume Properties
  Accessible surface: 780.564  Positive charged surface: 538.49  Negative charged surface: 235.099  Volume: 440.25
  Hydrophobic surface: 682.479  Hydrophilic surface: 98.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs02398499
NCID-ZINC04726532