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PUBCHEM-ZINC03741145

 MMsINC code: MMs03066747
Type: Ionized
Formula: C24H28N3O+
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(ccc(C)c2C)c1CCCC[NH3+]
InChI:   InChI=1/C24H27N3O/c1-15-9-10-19-17(7-4-5-13-25)23(27-22(19)16(15)2)20-11-12-21(28-3)24-18(20)8-6-14-26-24/h6,8-12,14,27H,4-5,7,13,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -5.44881  SlogP: 4.57311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198717  Sterimol/B1: 3.71616  Sterimol/B2: 3.78172  Sterimol/B3: 6.10016
  Sterimol/B4: 9.79295  Sterimol/L: 16.7153 
 
 Surface and Volume Properties
  Accessible surface: 692.69  Positive charged surface: 522.38  Negative charged surface: 163.65  Volume: 391.875
  Hydrophobic surface: 572.448  Hydrophilic surface: 120.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03066746
PUBCHEM-ZINC03741145