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PUBCHEM-ZINC01852962

 MMsINC code: MMs02826793
Type: Ionized
Formula: C14H21N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC([NH+](C)C)C)cc1
InChI:   InChI=1/C14H20N2O/c1-10(16(2)3)7-11-9-15-14-6-5-12(17-4)8-13(11)14/h5-6,8-10,15H,7H2,1-4H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.9609  SlogP: 1.25197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133414  Sterimol/B1: 2.47232  Sterimol/B2: 2.72309  Sterimol/B3: 5.35004
  Sterimol/B4: 6.94666  Sterimol/L: 13.3361 
 
 Surface and Volume Properties
  Accessible surface: 481.745  Positive charged surface: 380.84  Negative charged surface: 97.7895  Volume: 255
  Hydrophobic surface: 372.102  Hydrophilic surface: 109.643
 
 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:


MMs02826792
PUBCHEM-ZINC01852962