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ASINEX-ZINC04969481

 MMsINC code: MMs00418517
Type: Neutral
Formula: C24H31ClN2O2
SMILES:   Clc1nc2c(cc1CN(C(=O)C1CCC1)C1CCC(CC1)C)cc(OCC)cc2
InChI:   InChI=1/C24H31ClN2O2/c1-3-29-21-11-12-22-18(14-21)13-19(23(25)26-22)15-27(24(28)17-5-4-6-17)20-9-7-16(2)8-10-20/h11-14,16-17,20H,3-10,15H2,1-2H3/t16-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=377.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.977 g/mol  logS: -6.24714  SlogP: 6.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122107  Sterimol/B1: 4.12986  Sterimol/B2: 4.77058  Sterimol/B3: 5.57208
  Sterimol/B4: 6.13957  Sterimol/L: 17.5969 
 
 Surface and Volume Properties
  Accessible surface: 646.566  Positive charged surface: 338.349  Negative charged surface: 175.711  Volume: 399.25
  Hydrophobic surface: 567.491  Hydrophilic surface: 79.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.