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VITASM-ZINC04678985

 MMsINC code: MMs03955640
Type: Ionized
Formula: C21H26N3O+
SMILES:   OCC[NH+](Cc1cn[nH]c1-c1cc(C)c(cc1)C)Cc1ccccc1
InChI:   InChI=1/C21H25N3O/c1-16-8-9-19(12-17(16)2)21-20(13-22-23-21)15-24(10-11-25)14-18-6-4-3-5-7-18/h3-9,12-13,25H,10-11,14-15H2,1-2H3,(H,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -4.57636  SlogP: 2.80374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393287  Sterimol/B1: 4.31383  Sterimol/B2: 4.59897  Sterimol/B3: 4.85106
  Sterimol/B4: 6.70848  Sterimol/L: 12.2511 
 
 Surface and Volume Properties
  Accessible surface: 554.896  Positive charged surface: 404.962  Negative charged surface: 149.935  Volume: 359.625
  Hydrophobic surface: 460.934  Hydrophilic surface: 93.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03955639
VITASM-ZINC04678985