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CHEMDIV-ZINC00205547

 MMsINC code: MMs00839542
Type: Ionized
Formula: C17H27N2O+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]C(C)(C)C
InChI:   InChI=1/C17H26N2O/c1-12-13(2)19(16-9-7-6-8-15(12)16)11-14(20)10-18-17(3,4)5/h6-9,14,18,20H,10-11H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -2.56429  SlogP: 2.24734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710935  Sterimol/B1: 3.01617  Sterimol/B2: 3.28754  Sterimol/B3: 4.00073
  Sterimol/B4: 7.43193  Sterimol/L: 14.8851 
 
 Surface and Volume Properties
  Accessible surface: 547.824  Positive charged surface: 376.016  Negative charged surface: 166.99  Volume: 306
  Hydrophobic surface: 460.924  Hydrophilic surface: 86.9
 
 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:


MMs00839541
CHEMDIV-ZINC00205547