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PUBCHEM-ZINC03687682

 MMsINC code: MMs03042205
Type: Ionized
Formula: C26H26N3O+
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(ccc3c2cccc3)c1CCCC[NH3+]
InChI:   InChI=1/C26H25N3O/c1-30-23-14-13-22(20-10-6-16-28-26(20)23)25-19(9-4-5-15-27)21-12-11-17-7-2-3-8-18(17)24(21)29-25/h2-3,6-8,10-14,16,29H,4-5,9,15,27H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.514 g/mol  logS: -6.6923  SlogP: 5.10947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17661  Sterimol/B1: 2.1958  Sterimol/B2: 2.20161  Sterimol/B3: 7.83415
  Sterimol/B4: 10.3104  Sterimol/L: 16.8042 
 
 Surface and Volume Properties
  Accessible surface: 695.511  Positive charged surface: 505.303  Negative charged surface: 173.725  Volume: 406.625
  Hydrophobic surface: 576.132  Hydrophilic surface: 119.379
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03042204
PUBCHEM-ZINC03687682