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ENAMINE-ZINC00057534

 MMsINC code: MMs01222682
Type: Neutral
Formula: C16H25N2+
SMILES:   [NH+]=1CCNC=1Cc1c(cc(cc1C)C(C)(C)C)C
InChI:   InChI=1/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -4.77912  SlogP: 1.22571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147564  Sterimol/B1: 2.29979  Sterimol/B2: 2.55681  Sterimol/B3: 4.93488
  Sterimol/B4: 7.42195  Sterimol/L: 14.141 
 
 Surface and Volume Properties
  Accessible surface: 515.027  Positive charged surface: 403.46  Negative charged surface: 111.568  Volume: 279.25
  Hydrophobic surface: 405.643  Hydrophilic surface: 109.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01222683
ENAMINE-ZINC00057534