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OTAVA-ZINC01984587

 MMsINC code: MMs02577516
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C(C(=O)Nc1ccc(cc1)CC)C)c1ccc(cc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H26N2O3/c1-3-19-9-13-22(14-10-19)27-24(28)18(2)30-23-15-11-21(12-16-23)25(29)26-17-20-7-5-4-6-8-20/h4-16,18H,3,17H2,1-2H3,(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)=107.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -6.66207  SlogP: 4.85137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287773  Sterimol/B1: 3.75889  Sterimol/B2: 4.10854  Sterimol/B3: 4.38614
  Sterimol/B4: 6.51389  Sterimol/L: 23.1418 
 
 Surface and Volume Properties
  Accessible surface: 746.972  Positive charged surface: 444.813  Negative charged surface: 302.159  Volume: 407.75
  Hydrophobic surface: 615.755  Hydrophilic surface: 131.217
 
 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.