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ENAMINE-ZINC03509976

 MMsINC code: MMs01482113
Type: Neutral
Formula: C17H18N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)C(C(=O)N)C
InChI:   InChI=1/C17H18N2O3/c1-10(16(18)20)22-17(21)15-11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15/h2,4,6,8,10H,3,5,7,9H2,1H3,(H2,18,20)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -4.04973  SlogP: 2.14414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681716  Sterimol/B1: 3.37201  Sterimol/B2: 3.88341  Sterimol/B3: 5.70836
  Sterimol/B4: 6.57833  Sterimol/L: 12.9471 
 
 Surface and Volume Properties
  Accessible surface: 527.935  Positive charged surface: 327.614  Negative charged surface: 194.631  Volume: 285.125
  Hydrophobic surface: 368.105  Hydrophilic surface: 159.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.