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ENAMINE-ZINC03188789

MMsINC code: MMs01300397

Type: Tautomer
Formula: C18H24N2O3
SMILES:   Oc1[nH]c2c(cccc2)c1C(=O)C(=O)NCC(CCCC)CC
InChI:   InChI=1/C18H24N2O3/c1-3-5-8-12(4-2)11-19-18(23)16(21)15-13-9-6-7-10-14(13)20-17(15)22/h6-7,9-10,12,20,22H,3-5,8,11H2,1-2H3,(H,19,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -4.8932  SlogP: 3.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373867  Sterimol/B1: 2.97568  Sterimol/B2: 3.97256  Sterimol/B3: 4.90903
  Sterimol/B4: 5.13803  Sterimol/L: 19.0312 
 
 Surface and Volume Properties
  Accessible surface: 612.565  Positive charged surface: 378.595  Negative charged surface: 229.65  Volume: 318.25
  Hydrophobic surface: 427.166  Hydrophilic surface: 185.399
 
 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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MMs01300395
ENAMINE-ZINC03188789