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NCID-ZINC01640947

 MMsINC code: MMs02283002
Type: Ionized
Formula: C14H25N2O+
SMILES:   OC(CCC)C[NH2+]Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C14H24N2O/c1-4-5-14(17)11-15-10-12-6-8-13(9-7-12)16(2)3/h6-9,14-15,17H,4-5,10-11H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.367 g/mol  logS: -1.87006  SlogP: 1.2434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496322  Sterimol/B1: 3.24277  Sterimol/B2: 3.40722  Sterimol/B3: 3.8695
  Sterimol/B4: 4.9481  Sterimol/L: 17.5877 
 
 Surface and Volume Properties
  Accessible surface: 533.859  Positive charged surface: 438.049  Negative charged surface: 95.8104  Volume: 270.875
  Hydrophobic surface: 454.602  Hydrophilic surface: 79.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02283001
NCID-ZINC01640947