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PUBCHEM-ZINC06792201

 MMsINC code: MMs03860585
Type: Ionized
Formula: C14H21N2O+
SMILES:   O(C)c1cc2N(C3C(CC[NH2+]C3C)c2cc1)C
InChI:   InChI=1/C14H20N2O/c1-9-14-12(6-7-15-9)11-5-4-10(17-3)8-13(11)16(14)2/h4-5,8-9,12,14-15H,6-7H2,1-3H3/p+1/t9-,12+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.335 g/mol  logS: -1.84147  SlogP: 0.9528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465285  Sterimol/B1: 2.57708  Sterimol/B2: 3.09151  Sterimol/B3: 3.31611
  Sterimol/B4: 6.23927  Sterimol/L: 14.0931 
 
 Surface and Volume Properties
  Accessible surface: 459.167  Positive charged surface: 380.364  Negative charged surface: 78.8029  Volume: 248.625
  Hydrophobic surface: 393.966  Hydrophilic surface: 65.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03860584
PUBCHEM-ZINC06792201