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NANOSIN-ZINC03098586

 MMsINC code: MMs02202591
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C15H18N2O3/c1-10(17-14(18)6-7-15(19)20)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -1.96927  SlogP: 2.07987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147317  Sterimol/B1: 2.05915  Sterimol/B2: 3.63888  Sterimol/B3: 4.6259
  Sterimol/B4: 8.13441  Sterimol/L: 14.6908 
 
 Surface and Volume Properties
  Accessible surface: 524.302  Positive charged surface: 328.753  Negative charged surface: 191.833  Volume: 267.625
  Hydrophobic surface: 330.506  Hydrophilic surface: 193.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02202592
NANOSIN-ZINC03098586