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PUBCHEM-ZINC03736362

 MMsINC code: MMs03063858
Type: Ionized
Formula: C28H25N2O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H24N2O/c1-2-7-19(8-3-1)18-31-21-13-14-26-25(17-21)24-15-16-29-27(28(24)30-26)23-12-6-10-20-9-4-5-11-22(20)23/h1-14,17,27,29-30H,15-16,18H2/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.521 g/mol  logS: -7.19174  SlogP: 5.47087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583191  Sterimol/B1: 4.17883  Sterimol/B2: 4.56275  Sterimol/B3: 4.58672
  Sterimol/B4: 5.25044  Sterimol/L: 21.9265 
 
 Surface and Volume Properties
  Accessible surface: 718.003  Positive charged surface: 444.808  Negative charged surface: 259.75  Volume: 414.625
  Hydrophobic surface: 657.931  Hydrophilic surface: 60.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03063857
PUBCHEM-ZINC03736362