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CHEMDIV-ZINC06804990

 MMsINC code: MMs01032186
Type: Neutral
Formula: C22H28N2O4
SMILES:   O1CCCC1CNC(=O)Cn1c(-c2ccccc2)c(C)c(C(OCC)=O)c1C
InChI:   InChI=1/C22H28N2O4/c1-4-27-22(26)20-15(2)21(17-9-6-5-7-10-17)24(16(20)3)14-19(25)23-13-18-11-8-12-28-18/h5-7,9-10,18H,4,8,11-14H2,1-3H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.16768  SlogP: 3.51024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827439  Sterimol/B1: 2.1141  Sterimol/B2: 2.35015  Sterimol/B3: 6.04189
  Sterimol/B4: 11.4211  Sterimol/L: 17.2373 
 
 Surface and Volume Properties
  Accessible surface: 702.551  Positive charged surface: 476.417  Negative charged surface: 226.134  Volume: 386.25
  Hydrophobic surface: 601.359  Hydrophilic surface: 101.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.