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PUBCHEM-ZINC02928813

 MMsINC code: MMs02961192
Type: Neutral
Formula: C30H32N2O
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CN1C2CCCc3c2n(CCC1)c1c3cc(cc1)C
InChI:   InChI=1/C30H32N2O/c1-22-11-16-28-27(19-22)26-9-5-10-29-30(26)32(28)18-6-17-31(29)20-23-12-14-25(15-13-23)33-21-24-7-3-2-4-8-24/h2-4,7-8,11-16,19,29H,5-6,9-10,17-18,20-21H2,1H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.599 g/mol  logS: -6.59128  SlogP: 7.70669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868924  Sterimol/B1: 2.14586  Sterimol/B2: 3.05152  Sterimol/B3: 6.50364
  Sterimol/B4: 8.63083  Sterimol/L: 21.506 
 
 Surface and Volume Properties
  Accessible surface: 757.442  Positive charged surface: 488.916  Negative charged surface: 262.619  Volume: 450.25
  Hydrophobic surface: 740.316  Hydrophilic surface: 17.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02961193
PUBCHEM-ZINC02928813