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PUBCHEM-ZINC00653592

 MMsINC code: MMs02720952
Type: Ionized
Formula: C29H31N4O+
SMILES:   O=C(Nc1ccc(cc1)C[NH+]1CCCCC1)c1c(nn(c1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C29H30N4O/c1-22-27(28(24-11-5-2-6-12-24)31-33(22)26-13-7-3-8-14-26)29(34)30-25-17-15-23(16-18-25)21-32-19-9-4-10-20-32/h2-3,5-8,11-18H,4,9-10,19-21H2,1H3,(H,30,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.594 g/mol  logS: -6.81856  SlogP: 4.93522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386814  Sterimol/B1: 3.01437  Sterimol/B2: 4.63966  Sterimol/B3: 4.70667
  Sterimol/B4: 10.065  Sterimol/L: 20.9989 
 
 Surface and Volume Properties
  Accessible surface: 799.723  Positive charged surface: 501.523  Negative charged surface: 298.201  Volume: 469.5
  Hydrophobic surface: 738.167  Hydrophilic surface: 61.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02720951
PUBCHEM-ZINC00653592