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IBS-ZINC02351326

 MMsINC code: MMs01840470
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CCCCC1
InChI:   InChI=1/C24H24ClN3O2/c1-27-16-17(18-9-4-6-12-22(18)27)15-21(24(30)28-13-7-2-8-14-28)26-23(29)19-10-3-5-11-20(19)25/h3-6,9-12,15-16H,2,7-8,13-14H2,1H3,(H,26,29)/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.60921  SlogP: 4.9743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132405  Sterimol/B1: 3.52375  Sterimol/B2: 5.86738  Sterimol/B3: 6.52423
  Sterimol/B4: 7.60473  Sterimol/L: 15.7439 
 
 Surface and Volume Properties
  Accessible surface: 677.441  Positive charged surface: 404.384  Negative charged surface: 267.554  Volume: 403.75
  Hydrophobic surface: 630.067  Hydrophilic surface: 47.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.