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PUBCHEM-ZINC05846731

 MMsINC code: MMs03414106
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C)c1cc2c(nccc2CNCC(O)CC)cc1
InChI:   InChI=1/C15H20N2O2/c1-3-12(18)10-16-9-11-6-7-17-15-5-4-13(19-2)8-14(11)15/h4-8,12,16,18H,3,9-10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.09074  SlogP: 2.3703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596732  Sterimol/B1: 2.20771  Sterimol/B2: 4.19478  Sterimol/B3: 4.89301
  Sterimol/B4: 7.15234  Sterimol/L: 14.6773 
 
 Surface and Volume Properties
  Accessible surface: 524.087  Positive charged surface: 392.735  Negative charged surface: 126.413  Volume: 266.25
  Hydrophobic surface: 412.066  Hydrophilic surface: 112.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03414107
PUBCHEM-ZINC05846731