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ASINEX-ZINC04520796

 MMsINC code: MMs00348464
Type: Neutral
Formula: C10H15NO
SMILES:   O(C)c1cc(ccc1)CCCN
InChI:   InChI=1/C10H15NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8H,3,5,7,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.36342  SlogP: 1.58647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636568  Sterimol/B1: 2.3947  Sterimol/B2: 2.77715  Sterimol/B3: 3.43324
  Sterimol/B4: 5.53417  Sterimol/L: 13.307 
 
 Surface and Volume Properties
  Accessible surface: 400.374  Positive charged surface: 305.259  Negative charged surface: 95.1151  Volume: 181.375
  Hydrophobic surface: 322.258  Hydrophilic surface: 78.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00348465
ASINEX-ZINC04520796