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ASINEX-ZINC02841203

 MMsINC code: MMs00279055
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccc(cc1)C1=NN(CCC(=O)NC2CCCCC2)C(=O)c2c1cccc2
InChI:   InChI=1/C23H24ClN3O2/c24-17-12-10-16(11-13-17)22-19-8-4-5-9-20(19)23(29)27(26-22)15-14-21(28)25-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14-15H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -6.11328  SlogP: 4.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412896  Sterimol/B1: 3.12248  Sterimol/B2: 3.60044  Sterimol/B3: 3.86616
  Sterimol/B4: 9.74368  Sterimol/L: 18.4995 
 
 Surface and Volume Properties
  Accessible surface: 702.006  Positive charged surface: 421.768  Negative charged surface: 280.238  Volume: 391
  Hydrophobic surface: 623.117  Hydrophilic surface: 78.889
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.