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ASINEX-ZINC04888429

 MMsINC code: MMs00394961
Type: Neutral
Formula: C20H29N3O3
SMILES:   O(C)c1ccccc1NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1
InChI:   InChI=1/C20H29N3O3/c1-26-18-10-6-5-9-17(18)22-20(25)23-13-11-16(12-14-23)21-19(24)15-7-3-2-4-8-15/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.95205  SlogP: 3.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457005  Sterimol/B1: 2.21188  Sterimol/B2: 3.28799  Sterimol/B3: 4.20386
  Sterimol/B4: 8.40086  Sterimol/L: 19.2979 
 
 Surface and Volume Properties
  Accessible surface: 654.593  Positive charged surface: 506.25  Negative charged surface: 148.343  Volume: 357.375
  Hydrophobic surface: 585.191  Hydrophilic surface: 69.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.