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PUBCHEM-ZINC03738370

 MMsINC code: MMs03065330
Type: Ionized
Formula: C28H31N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OCCCC)ccc1
InChI:   InChI=1/C28H30N2O2/c1-2-3-16-31-22-11-7-10-21(17-22)27-28-24(14-15-29-27)25-18-23(12-13-26(25)30-28)32-19-20-8-5-4-6-9-20/h4-13,17-18,27,29-30H,2-3,14-16,19H2,1H3/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.568 g/mol  logS: -6.40844  SlogP: 5.49657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034194  Sterimol/B1: 2.67721  Sterimol/B2: 2.71784  Sterimol/B3: 5.84708
  Sterimol/B4: 7.88849  Sterimol/L: 25.9506 
 
 Surface and Volume Properties
  Accessible surface: 804.129  Positive charged surface: 556.689  Negative charged surface: 242.222  Volume: 444.5
  Hydrophobic surface: 711.98  Hydrophilic surface: 92.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03065329
PUBCHEM-ZINC03738370