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CHEMBRIDGE-ZINC02440777

 MMsINC code: MMs00709156
Type: Ionized
Formula: C17H26N3O+
SMILES:   O=C(N1c2c(CC1C)cccc2)CN1CC[NH+](CC1)CC
InChI:   InChI=1/C17H25N3O/c1-3-18-8-10-19(11-9-18)13-17(21)20-14(2)12-15-6-4-5-7-16(15)20/h4-7,14H,3,8-13H2,1-2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -2.2395  SlogP: 0.18457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498233  Sterimol/B1: 2.34155  Sterimol/B2: 4.36356  Sterimol/B3: 4.68444
  Sterimol/B4: 5.53652  Sterimol/L: 17.0648 
 
 Surface and Volume Properties
  Accessible surface: 559.882  Positive charged surface: 422.909  Negative charged surface: 136.974  Volume: 308.125
  Hydrophobic surface: 467.944  Hydrophilic surface: 91.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00709155
CHEMBRIDGE-ZINC02440777