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ASINEX-ZINC00263333

 MMsINC code: MMs00102354
Type: Ionized
Formula: C13H20NO+
SMILES:   O(C)c1cc(ccc1)C[NH2+]C1CCCC1
InChI:   InChI=1/C13H19NO/c1-15-13-8-4-5-11(9-13)10-14-12-6-2-3-7-12/h4-5,8-9,12,14H,2-3,6-7,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.10729  SlogP: 1.9676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549118  Sterimol/B1: 2.43032  Sterimol/B2: 3.29  Sterimol/B3: 3.34865
  Sterimol/B4: 5.65194  Sterimol/L: 14.3743 
 
 Surface and Volume Properties
  Accessible surface: 455.635  Positive charged surface: 360.823  Negative charged surface: 94.8118  Volume: 227.625
  Hydrophobic surface: 422.643  Hydrophilic surface: 32.992
 
 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:


MMs00102353
ASINEX-ZINC00263333