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IBS-ZINC05184957

 MMsINC code: MMs01928224
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(C(=O)C1CC\C(=N\NC(=O)Cc2ccccc2)\C1CCCCCC)C
InChI:   InChI=1/C21H30N2O3/c1-3-4-5-9-12-17-18(21(25)26-2)13-14-19(17)22-23-20(24)15-16-10-7-6-8-11-16/h6-8,10-11,17-18H,3-5,9,12-15H2,1-2H3,(H,23,24)/b22-19-/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -5.18749  SlogP: 3.87087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123439  Sterimol/B1: 2.44761  Sterimol/B2: 3.96366  Sterimol/B3: 5.85414
  Sterimol/B4: 10.2653  Sterimol/L: 16.9992 
 
 Surface and Volume Properties
  Accessible surface: 681.873  Positive charged surface: 481.644  Negative charged surface: 200.229  Volume: 371.75
  Hydrophobic surface: 578.321  Hydrophilic surface: 103.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.