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PUBCHEM-ZINC06174282

 MMsINC code: MMs03580400
Type: Neutral
Formula: C29H35N2O+
SMILES:   O(CCC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1C
InChI:   InChI=1/C29H34N2O/c1-21(2)20-24-14-16-25(17-15-24)23(4)29-30-26-11-6-7-12-27(26)31(29)18-9-19-32-28-13-8-5-10-22(28)3/h5-8,10-17,21,23H,9,18-20H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.612 g/mol  logS: -7.73726  SlogP: 6.84959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671672  Sterimol/B1: 2.12255  Sterimol/B2: 3.62536  Sterimol/B3: 6.61861
  Sterimol/B4: 9.67044  Sterimol/L: 20.9074 
 
 Surface and Volume Properties
  Accessible surface: 794.3  Positive charged surface: 512.762  Negative charged surface: 281.539  Volume: 459.625
  Hydrophobic surface: 704.082  Hydrophilic surface: 90.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.