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PUBCHEM-ZINC02928813

 MMsINC code: MMs02961193
Type: Ionized
Formula: C30H33N2O+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH+]1C2CCCc3c2n(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/p+1/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.607 g/mol  logS: -6.56689  SlogP: 6.28959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677322  Sterimol/B1: 2.57369  Sterimol/B2: 2.76345  Sterimol/B3: 6.37436
  Sterimol/B4: 8.41862  Sterimol/L: 22.7377 
 
 Surface and Volume Properties
  Accessible surface: 773.009  Positive charged surface: 517.445  Negative charged surface: 249.873  Volume: 463.625
  Hydrophobic surface: 753.94  Hydrophilic surface: 19.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02961192
PUBCHEM-ZINC02928813