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SIAL-ZINC04558548

 MMsINC code: MMs03923031
Type: Neutral
Formula: C30H31N2O+
SMILES:   [o+]1c2c(ccc(c2)C)c(cc1\C=C\c1ccc(N(C)C)cc1)\C=C\c1ccc(N(C)C
)cc1
InChI:   InChI=1/C30H31N2O/c1-22-6-19-29-25(13-7-23-8-14-26(15-9-23)31(2)3)21-28(33-30(29)20-22)18-12-24-10-16-27(17-11-24)32(4)5/h6-21H,1-5H3/q+1/b13-7+,18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.591 g/mol  logS: -8.70758  SlogP: 7.49512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00370142  Sterimol/B1: 2.04686  Sterimol/B2: 2.34865  Sterimol/B3: 2.56513
  Sterimol/B4: 12.872  Sterimol/L: 23.0525 
 
 Surface and Volume Properties
  Accessible surface: 800.159  Positive charged surface: 544.053  Negative charged surface: 250.796  Volume: 461.625
  Hydrophobic surface: 781.757  Hydrophilic surface: 18.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.