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PUBCHEM-ZINC03644656

 MMsINC code: MMs03032477
Type: Ionized
Formula: C25H24NO2+
SMILES:   OCC([NH2+]Cc1c2c3c(c4c5c2cccc5ccc4)cccc3cc1)(CO)C
InChI:   InChI=1/C25H23NO2/c1-25(14-27,15-28)26-13-18-12-11-17-7-3-9-20-19-8-2-5-16-6-4-10-21(22(16)19)24(18)23(17)20/h2-12,26-28H,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -7.98614  SlogP: 3.8103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145204  Sterimol/B1: 3.31009  Sterimol/B2: 4.9336  Sterimol/B3: 5.60934
  Sterimol/B4: 6.69009  Sterimol/L: 13.7311 
 
 Surface and Volume Properties
  Accessible surface: 589.825  Positive charged surface: 362.078  Negative charged surface: 191.644  Volume: 372.5
  Hydrophobic surface: 494.269  Hydrophilic surface: 95.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs03032476
PUBCHEM-ZINC03644656