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CHEMDIV-ZINC02494056

 MMsINC code: MMs00881524
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N1CCCC1)C
InChI:   InChI=1/C16H18N2O3/c1-17-13-7-3-2-6-11(13)12(15(17)16(20)21)10-14(19)18-8-4-5-9-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.3451  SlogP: 2.40057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738521  Sterimol/B1: 3.1616  Sterimol/B2: 3.56399  Sterimol/B3: 4.07239
  Sterimol/B4: 7.57103  Sterimol/L: 13.7379 
 
 Surface and Volume Properties
  Accessible surface: 518.71  Positive charged surface: 365.288  Negative charged surface: 149.798  Volume: 278.25
  Hydrophobic surface: 415.02  Hydrophilic surface: 103.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00881525
CHEMDIV-ZINC02494056