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OTAVA-ZINC01926108

 MMsINC code: MMs02568114
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C(C(=O)Nc1cccc(C)c1C)C)c1ccc(cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H26N2O3/c1-17-8-7-11-23(18(17)2)27-24(28)19(3)30-22-14-12-21(13-15-22)25(29)26-16-20-9-5-4-6-10-20/h4-15,19H,16H2,1-3H3,(H,26,29)(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -6.30732  SlogP: 4.90584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263265  Sterimol/B1: 3.26934  Sterimol/B2: 4.32284  Sterimol/B3: 4.65186
  Sterimol/B4: 4.93818  Sterimol/L: 23.0714 
 
 Surface and Volume Properties
  Accessible surface: 739.077  Positive charged surface: 422.681  Negative charged surface: 316.396  Volume: 405.125
  Hydrophobic surface: 636.927  Hydrophilic surface: 102.15
 
 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.