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ASINEX-ZINC00300152

 MMsINC code: MMs00113519
Type: Ionized
Formula: C18H24NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C18H23NO/c1-14(2)17-8-4-15(5-9-17)12-19-13-16-6-10-18(20-3)11-7-16/h4-11,14,19H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -4.42363  SlogP: 3.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714658  Sterimol/B1: 3.90027  Sterimol/B2: 4.09488  Sterimol/B3: 4.20263
  Sterimol/B4: 4.69314  Sterimol/L: 18.2201 
 
 Surface and Volume Properties
  Accessible surface: 586.792  Positive charged surface: 422.813  Negative charged surface: 163.979  Volume: 302.875
  Hydrophobic surface: 511.81  Hydrophilic surface: 74.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00113518
ASINEX-ZINC00300152