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CHEMDIV-ZINC00133378

 MMsINC code: MMs00834261
Type: Neutral
Formula: C18H22N2O4
SMILES:   O1CCCC1CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C18H22N2O4/c1-11(2)15(16(21)19-10-12-6-5-9-24-12)20-17(22)13-7-3-4-8-14(13)18(20)23/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,19,21)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.53307  SlogP: 1.6024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859382  Sterimol/B1: 2.4433  Sterimol/B2: 4.00833  Sterimol/B3: 4.06096
  Sterimol/B4: 6.99604  Sterimol/L: 17.0838 
 
 Surface and Volume Properties
  Accessible surface: 577.194  Positive charged surface: 380.131  Negative charged surface: 197.063  Volume: 316
  Hydrophobic surface: 448.634  Hydrophilic surface: 128.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.