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AURORAFEINCHEMIE-ZINC03999471

 MMsINC code: MMs00460108
Type: Neutral
Formula: C25H33FN2O3
SMILES:   Fc1ccc(N2CCN(CC2)CC2C3C(OC2=O)CC2(C(C3)C3(OC3)CCC2)C)cc1
InChI:   InChI=1/C25H33FN2O3/c1-24-7-2-8-25(16-30-25)22(24)13-19-20(23(29)31-21(19)14-24)15-27-9-11-28(12-10-27)18-5-3-17(26)4-6-18/h3-6,19-22H,2,7-16H2,1H3/t19-,20-,21-,22+,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.548 g/mol  logS: -4.62316  SlogP: 3.4747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713013  Sterimol/B1: 1.969  Sterimol/B2: 4.30335  Sterimol/B3: 5.63669
  Sterimol/B4: 5.8457  Sterimol/L: 19.0919 
 
 Surface and Volume Properties
  Accessible surface: 659.839  Positive charged surface: 436.606  Negative charged surface: 223.233  Volume: 411.125
  Hydrophobic surface: 574.544  Hydrophilic surface: 85.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00460109
AURORAFEINCHEMIE-ZINC03999471