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PUBCHEM-ZINC03696010

 MMsINC code: MMs03046042
Type: Ionized
Formula: C25H28NO2+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ccc(OC)cc1CC
InChI:   InChI=1/C25H27NO2/c1-3-19-15-21(27-2)9-11-23(19)25-24-12-10-22(16-20(24)13-14-26-25)28-17-18-7-5-4-6-8-18/h4-12,15-16,25-26H,3,13-14,17H2,1-2H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.504 g/mol  logS: -5.91056  SlogP: 4.40734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877512  Sterimol/B1: 2.68128  Sterimol/B2: 3.37119  Sterimol/B3: 6.21952
  Sterimol/B4: 8.46338  Sterimol/L: 18.7636 
 
 Surface and Volume Properties
  Accessible surface: 694.881  Positive charged surface: 481.405  Negative charged surface: 213.476  Volume: 394.125
  Hydrophobic surface: 629.152  Hydrophilic surface: 65.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03046041
PUBCHEM-ZINC03696010