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ASINEX-ZINC02330393

 MMsINC code: MMs00269191
Type: Ionized
Formula: C20H24NO+
SMILES:   O=C1CC([NH2+]C(C1C)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO/c1-13-4-8-16(9-5-13)18-12-19(22)15(3)20(21-18)17-10-6-14(2)7-11-17/h4-11,15,18,20-21H,12H2,1-3H3/p+1/t15-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.418 g/mol  logS: -4.26253  SlogP: 3.44914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104914  Sterimol/B1: 3.32257  Sterimol/B2: 3.44367  Sterimol/B3: 4.06572
  Sterimol/B4: 8.05212  Sterimol/L: 16.2488 
 
 Surface and Volume Properties
  Accessible surface: 579.809  Positive charged surface: 363.068  Negative charged surface: 216.74  Volume: 318.625
  Hydrophobic surface: 511.294  Hydrophilic surface: 68.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00269190
ASINEX-ZINC02330393