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CHEMSTAR-ZINC01890608

 MMsINC code: MMs01079562
Type: Ionized
Formula: C14H21N2O+
SMILES:   O(CCc1cc2c([nH]cc2CC[NH3+])cc1)CC
InChI:   InChI=1/C14H20N2O/c1-2-17-8-6-11-3-4-14-13(9-11)12(5-7-15)10-16-14/h3-4,9-10,16H,2,5-8,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.88166  SlogP: 1.53124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528681  Sterimol/B1: 2.90238  Sterimol/B2: 3.41411  Sterimol/B3: 4.01275
  Sterimol/B4: 7.11006  Sterimol/L: 14.5173 
 
 Surface and Volume Properties
  Accessible surface: 517.63  Positive charged surface: 404.179  Negative charged surface: 109.651  Volume: 254.75
  Hydrophobic surface: 361.117  Hydrophilic surface: 156.513
 
 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:


MMs01079561
CHEMSTAR-ZINC01890608