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AURORAFEINCHEMIE-ZINC06308932

 MMsINC code: MMs00476869
Type: Neutral
Formula: C25H32N2O2
SMILES:   O1C2C(C=C3C(C2)(CCC=C3C)C)C(CN2CCN(CC2)c2ccccc2)C1=O
InChI:   InChI=1/C25H32N2O2/c1-18-7-6-10-25(2)16-23-20(15-22(18)25)21(24(28)29-23)17-26-11-13-27(14-12-26)19-8-4-3-5-9-19/h3-5,7-9,15,20-21,23H,6,10-14,16-17H2,1-2H3/t20-,21-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -4.26236  SlogP: 4.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970023  Sterimol/B1: 2.24158  Sterimol/B2: 3.11197  Sterimol/B3: 6.68891
  Sterimol/B4: 6.69955  Sterimol/L: 18.8022 
 
 Surface and Volume Properties
  Accessible surface: 659.211  Positive charged surface: 453.628  Negative charged surface: 205.584  Volume: 401.75
  Hydrophobic surface: 557.178  Hydrophilic surface: 102.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00476870
AURORAFEINCHEMIE-ZINC06308932