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ENAMINE-ZINC03339081

 MMsINC code: MMs01381928
Type: Ionized
Formula: C15H26N3O+
SMILES:   O=C(Nc1ccc(N(C)C)cc1)C[NH2+]C(CC)CC
InChI:   InChI=1/C15H25N3O/c1-5-12(6-2)16-11-15(19)17-13-7-9-14(10-8-13)18(3)4/h7-10,12,16H,5-6,11H2,1-4H3,(H,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -2.31489  SlogP: 1.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169828  Sterimol/B1: 2.47631  Sterimol/B2: 3.0244  Sterimol/B3: 3.08599
  Sterimol/B4: 6.49594  Sterimol/L: 18.11 
 
 Surface and Volume Properties
  Accessible surface: 564.705  Positive charged surface: 440.705  Negative charged surface: 124.001  Volume: 296.375
  Hydrophobic surface: 462.896  Hydrophilic surface: 101.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01381927
ENAMINE-ZINC03339081