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NCID-ZINC01670315

 MMsINC code: MMs02306361
Type: Ionized
Formula: C15H23N2O+
SMILES:   OC(C[NH+](C)C)c1c2c(n(c1)C(C)C)cccc2
InChI:   InChI=1/C15H22N2O/c1-11(2)17-9-13(15(18)10-16(3)4)12-7-5-6-8-14(12)17/h5-9,11,15,18H,10H2,1-4H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -1.86773  SlogP: 1.5911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108039  Sterimol/B1: 2.1986  Sterimol/B2: 2.40645  Sterimol/B3: 4.97125
  Sterimol/B4: 8.47245  Sterimol/L: 13.0459 
 
 Surface and Volume Properties
  Accessible surface: 514.805  Positive charged surface: 388.937  Negative charged surface: 121.134  Volume: 273
  Hydrophobic surface: 387.234  Hydrophilic surface: 127.571
 
 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:


MMs02306360
NCID-ZINC01670315