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NCID-ZINC00387429

 MMsINC code: MMs02214583
Type: Neutral
Formula: C16H18N2O3
SMILES:   OC(=O)C1N(CCCC1)C(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H18N2O3/c19-15(18-8-4-3-7-14(18)16(20)21)9-11-10-17-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,17H,3-4,7-9H2,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.52638  SlogP: 2.17607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181452  Sterimol/B1: 2.25955  Sterimol/B2: 2.49729  Sterimol/B3: 5.67872
  Sterimol/B4: 6.42932  Sterimol/L: 13.8915 
 
 Surface and Volume Properties
  Accessible surface: 504.974  Positive charged surface: 333.058  Negative charged surface: 168.582  Volume: 271
  Hydrophobic surface: 370.576  Hydrophilic surface: 134.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02214584
NCID-ZINC00387429