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PUBCHEM-ZINC05499998

 MMsINC code: MMs03288010
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(C(=O)C1CC2(C(N(CCC2)Cc2ccccc2)c2c1n(c1c2cccc1)C)CC)C
InChI:   InChI=1/C27H32N2O2/c1-4-27-15-10-16-29(18-19-11-6-5-7-12-19)25(27)23-20-13-8-9-14-22(20)28(2)24(23)21(17-27)26(30)31-3/h5-9,11-14,21,25H,4,10,15-18H2,1-3H3/t21-,25-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.37513  SlogP: 6.2932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417568  Sterimol/B1: 2.69252  Sterimol/B2: 3.1025  Sterimol/B3: 7.30485
  Sterimol/B4: 10.029  Sterimol/L: 14.7339 
 
 Surface and Volume Properties
  Accessible surface: 658.403  Positive charged surface: 447.708  Negative charged surface: 207.929  Volume: 421.5
  Hydrophobic surface: 611.403  Hydrophilic surface: 47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03288011
PUBCHEM-ZINC05499998