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OTAVA-ZINC01984672

 MMsINC code: MMs02577585
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(C(C(=O)Nc1c(cccc1C)CC)C)c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H32N2O3/c1-4-19-10-8-9-17(2)23(19)27-24(28)18(3)30-22-15-13-20(14-16-22)25(29)26-21-11-6-5-7-12-21/h8-10,13-16,18,21H,4-7,11-12H2,1-3H3,(H,26,29)(H,27,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.21233  SlogP: 5.02589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425897  Sterimol/B1: 2.33903  Sterimol/B2: 2.93116  Sterimol/B3: 4.8763
  Sterimol/B4: 7.80542  Sterimol/L: 21.8499 
 
 Surface and Volume Properties
  Accessible surface: 734.719  Positive charged surface: 476.349  Negative charged surface: 258.37  Volume: 417.125
  Hydrophobic surface: 635.593  Hydrophilic surface: 99.126
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.