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APOLLO-ZINC00124316

 MMsINC code: MMs00043080
Type: Ionized
Formula: C12H19N2O+
SMILES:   O(CC(=[NH2+])N)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C12H18N2O/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H3,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.297 g/mol  logS: -3.90977  SlogP: 0.4792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493701  Sterimol/B1: 2.39812  Sterimol/B2: 3.31915  Sterimol/B3: 4.18029
  Sterimol/B4: 4.91759  Sterimol/L: 14.4171 
 
 Surface and Volume Properties
  Accessible surface: 455.903  Positive charged surface: 339.135  Negative charged surface: 116.768  Volume: 226
  Hydrophobic surface: 274.02  Hydrophilic surface: 181.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00043079
APOLLO-ZINC00124316