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PUBCHEM-ZINC06267601

 MMsINC code: MMs03648646
Type: Ionized
Formula: C24H26N3O+
SMILES:   O(c1cc2c([nH]c(-c3ncc(cc3)C)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C24H25N3O/c1-17-10-12-23(26-16-17)24-20(9-5-6-14-25)21-15-19(11-13-22(21)27-24)28-18-7-3-2-4-8-18/h2-4,7-8,10-13,15-16,27H,5-6,9,14,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.492 g/mol  logS: -4.82934  SlogP: 4.89519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523548  Sterimol/B1: 3.76211  Sterimol/B2: 3.89147  Sterimol/B3: 5.48717
  Sterimol/B4: 8.1164  Sterimol/L: 18.3568 
 
 Surface and Volume Properties
  Accessible surface: 701.641  Positive charged surface: 484.432  Negative charged surface: 212.356  Volume: 386.25
  Hydrophobic surface: 593.166  Hydrophilic surface: 108.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03648645
PUBCHEM-ZINC06267601