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NCID-ZINC01727029

 MMsINC code: MMs02350668
Type: Neutral
Formula: C10H15NO
SMILES:   O(C)c1cc(CCN)c(cc1)C
InChI:   InChI=1/C10H15NO/c1-8-3-4-10(12-2)7-9(8)5-6-11/h3-4,7H,5-6,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.63557  SlogP: 1.50479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624435  Sterimol/B1: 2.47963  Sterimol/B2: 2.7362  Sterimol/B3: 2.77854
  Sterimol/B4: 5.70315  Sterimol/L: 12.3967 
 
 Surface and Volume Properties
  Accessible surface: 384.181  Positive charged surface: 281.517  Negative charged surface: 102.664  Volume: 179.625
  Hydrophobic surface: 307.612  Hydrophilic surface: 76.569
 
 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


MMs02350669
NCID-ZINC01727029