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IBS-ZINC05352842

 MMsINC code: MMs01944072
Type: Neutral
Formula: C18H24N2O3
SMILES:   OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)CC(C)C
InChI:   InChI=1/C18H24N2O3/c1-12(2)10-16(18(22)23)20-17(21)9-5-6-13-11-19-15-8-4-3-7-14(13)15/h3-4,7-8,11-12,16,19H,5-6,9-10H2,1-2H3,(H,20,21)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -3.52133  SlogP: 3.10607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617485  Sterimol/B1: 2.77105  Sterimol/B2: 3.07345  Sterimol/B3: 4.48291
  Sterimol/B4: 6.93781  Sterimol/L: 17.0996 
 
 Surface and Volume Properties
  Accessible surface: 612.09  Positive charged surface: 391.11  Negative charged surface: 216.406  Volume: 320.875
  Hydrophobic surface: 402.591  Hydrophilic surface: 209.499
 
 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


MMs01944073
IBS-ZINC05352842