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NCID-ZINC01685529

 MMsINC code: MMs02318694
Type: Neutral
Formula: C15H24N2O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(O)COC
InChI:   InChI=1/C15H24N2O3/c1-19-12-13(18)11-16-7-9-17(10-8-16)14-5-3-4-6-15(14)20-2/h3-6,13,18H,7-12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -1.3495  SlogP: 0.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655565  Sterimol/B1: 2.37897  Sterimol/B2: 4.77731  Sterimol/B3: 5.06007
  Sterimol/B4: 5.18417  Sterimol/L: 17.1224 
 
 Surface and Volume Properties
  Accessible surface: 553.847  Positive charged surface: 461.566  Negative charged surface: 92.281  Volume: 286.5
  Hydrophobic surface: 486.107  Hydrophilic surface: 67.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02318695
NCID-ZINC01685529