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CHEMDIV-ZINC07007383

 MMsINC code: MMs01072003
Type: Ionized
Formula: C19H28N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C19H27N3O/c1-14-15(2)21-18-8-7-16(13-17(14)18)19(23)20-9-6-12-22-10-4-3-5-11-22/h7-8,13,21H,3-6,9-12H2,1-2H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.453 g/mol  logS: -3.12419  SlogP: 1.97344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054135  Sterimol/B1: 2.31844  Sterimol/B2: 2.6339  Sterimol/B3: 5.00701
  Sterimol/B4: 5.81441  Sterimol/L: 19.7045 
 
 Surface and Volume Properties
  Accessible surface: 623.505  Positive charged surface: 465.329  Negative charged surface: 153.054  Volume: 334.75
  Hydrophobic surface: 526.844  Hydrophilic surface: 96.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01072002
CHEMDIV-ZINC07007383