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PUBCHEM-ZINC02083424

 MMsINC code: MMs02870953
Type: Neutral
Formula: C31H34N2O
SMILES:   OC(CN(CC=C)CC=C)Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C31H34N2O/c1-5-17-32(18-6-2)21-27(34)22-33-30-24(4)19-23(3)20-28(30)29(25-13-9-7-10-14-25)31(33)26-15-11-8-12-16-26/h5-16,19-20,27,34H,1-2,17-18,21-22H2,3-4H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.626 g/mol  logS: -7.71255  SlogP: 6.89344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898465  Sterimol/B1: 2.44089  Sterimol/B2: 3.44688  Sterimol/B3: 4.84131
  Sterimol/B4: 10.8417  Sterimol/L: 17.5287 
 
 Surface and Volume Properties
  Accessible surface: 744.681  Positive charged surface: 459.931  Negative charged surface: 279.339  Volume: 481.5
  Hydrophobic surface: 642.916  Hydrophilic surface: 101.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02870954
PUBCHEM-ZINC02083424