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ASINEX-ZINC00276778

 MMsINC code: MMs00106263
Type: Ionized
Formula: C16H20NO+
SMILES:   O=C(C([NH2+]C(C)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO/c1-11(2)17-12(3)16(18)15-9-8-13-6-4-5-7-14(13)10-15/h4-12,17H,1-3H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -4.29185  SlogP: 2.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690736  Sterimol/B1: 3.50775  Sterimol/B2: 3.80033  Sterimol/B3: 3.91071
  Sterimol/B4: 4.83529  Sterimol/L: 16.2588 
 
 Surface and Volume Properties
  Accessible surface: 501.393  Positive charged surface: 302.813  Negative charged surface: 187.949  Volume: 264.875
  Hydrophobic surface: 406.458  Hydrophilic surface: 94.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00106262
ASINEX-ZINC00276778