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CHEMDIV-ZINC00215188

 MMsINC code: MMs00841602
Type: Neutral
Formula: C15H18N2O3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)NCc1ncccc1
InChI:   InChI=1/C15H18N2O3/c18-14(17-8-11-3-1-2-6-16-11)12-9-4-5-10(7-9)13(12)15(19)20/h1-3,6,9-10,12-13H,4-5,7-8H2,(H,17,18)(H,19,20)/t9-,10+,12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -1.93059  SlogP: 1.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908735  Sterimol/B1: 3.02123  Sterimol/B2: 3.42693  Sterimol/B3: 4.15479
  Sterimol/B4: 6.40142  Sterimol/L: 14.4915 
 
 Surface and Volume Properties
  Accessible surface: 507.541  Positive charged surface: 345.249  Negative charged surface: 162.291  Volume: 261.375
  Hydrophobic surface: 374.05  Hydrophilic surface: 133.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00841603
CHEMDIV-ZINC00215188