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ASINEX-ZINC01379353

 MMsINC code: MMs00252003
Type: Neutral
Formula: C20H29N3O3
SMILES:   O(C)c1ccc(cc1)CNC(=O)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29N3O3/c1-26-17-11-9-15(10-12-17)14-21-19(24)18-8-5-13-23(18)20(25)22-16-6-3-2-4-7-16/h9-12,16,18H,2-8,13-14H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.51271  SlogP: 3.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411223  Sterimol/B1: 3.53537  Sterimol/B2: 3.81211  Sterimol/B3: 3.87708
  Sterimol/B4: 6.4473  Sterimol/L: 21.0328 
 
 Surface and Volume Properties
  Accessible surface: 677.977  Positive charged surface: 517.645  Negative charged surface: 160.332  Volume: 363.875
  Hydrophobic surface: 604.896  Hydrophilic surface: 73.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.