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CHEMDIV-ZINC00302713

 MMsINC code: MMs00849282
Type: Neutral
Formula: C17H22N2O3
SMILES:   O1CCN(CC1)CC=1C(=O)c2cc(OCC)ccc2NC=1C
InChI:   InChI=1/C17H22N2O3/c1-3-22-13-4-5-16-14(10-13)17(20)15(12(2)18-16)11-19-6-8-21-9-7-19/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.79037  SlogP: 2.2997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0504642  Sterimol/B1: 3.2675  Sterimol/B2: 3.47598  Sterimol/B3: 3.67046
  Sterimol/B4: 6.71823  Sterimol/L: 17.2991 
 
 Surface and Volume Properties
  Accessible surface: 551.014  Positive charged surface: 410.296  Negative charged surface: 140.718  Volume: 295.75
  Hydrophobic surface: 462.443  Hydrophilic surface: 88.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00849283
CHEMDIV-ZINC00302713