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PUBCHEM-ZINC03736350

 MMsINC code: MMs03063852
Type: Ionized
Formula: C23H23N2O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H22N2O/c1-2-26-16-10-11-21-20(14-16)19-12-13-24-22(23(19)25-21)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14,22,24-25H,2,12-13H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.45 g/mol  logS: -5.75105  SlogP: 4.02417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744401  Sterimol/B1: 3.81219  Sterimol/B2: 4.38395  Sterimol/B3: 4.6389
  Sterimol/B4: 6.14158  Sterimol/L: 19.1417 
 
 Surface and Volume Properties
  Accessible surface: 621.071  Positive charged surface: 414.205  Negative charged surface: 193.549  Volume: 353
  Hydrophobic surface: 541.035  Hydrophilic surface: 80.036
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03063851
PUBCHEM-ZINC03736350