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PUBCHEM-ZINC05389826

 MMsINC code: MMs03255576
Type: Neutral
Formula: C29H36N2O
SMILES:   O(C)c1cc2N(C3C(CCCC3)c2cc1C1CCCCCc2c1n(c1c2cccc1)C)C
InChI:   InChI=1/C29H36N2O/c1-30-25-15-9-8-12-20(25)23-17-24(28(32-3)18-27(23)30)22-14-6-4-5-13-21-19-11-7-10-16-26(19)31(2)29(21)22/h7,10-11,16-18,20,22,25H,4-6,8-9,12-15H2,1-3H3/t20-,22+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.62 g/mol  logS: -6.63609  SlogP: 7.27047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183679  Sterimol/B1: 2.98702  Sterimol/B2: 5.11201  Sterimol/B3: 6.73985
  Sterimol/B4: 7.03692  Sterimol/L: 15.5143 
 
 Surface and Volume Properties
  Accessible surface: 687.828  Positive charged surface: 533.412  Negative charged surface: 149.866  Volume: 442.375
  Hydrophobic surface: 683.855  Hydrophilic surface: 3.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.