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OTAVA-ZINC05487878

 MMsINC code: MMs02598830
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccc(cc1)CC)=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C25H30N2O4/c1-3-5-6-19-9-13-22(14-10-19)27-16-20(15-24(27)29)25(30)31-17-23(28)26-21-11-7-18(4-2)8-12-21/h7-14,20H,3-6,15-17H2,1-2H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -6.68154  SlogP: 4.12634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170706  Sterimol/B1: 2.25318  Sterimol/B2: 3.63743  Sterimol/B3: 5.13792
  Sterimol/B4: 5.44123  Sterimol/L: 27.249 
 
 Surface and Volume Properties
  Accessible surface: 788.982  Positive charged surface: 523.186  Negative charged surface: 265.796  Volume: 424.5
  Hydrophobic surface: 625.743  Hydrophilic surface: 163.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.