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ENAMINE-ZINC03448587

 MMsINC code: MMs01448957
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C24H26N2O4/c1-4-7-16(2)25-23(27)15-30-24(28)20-14-22(17-10-12-18(29-3)13-11-17)26-21-9-6-5-8-19(20)21/h5-6,8-14,16H,4,7,15H2,1-3H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -6.34469  SlogP: 4.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438031  Sterimol/B1: 2.55952  Sterimol/B2: 6.10354  Sterimol/B3: 7.96307
  Sterimol/B4: 8.20483  Sterimol/L: 18.3451 
 
 Surface and Volume Properties
  Accessible surface: 736.48  Positive charged surface: 480.257  Negative charged surface: 245.576  Volume: 401.25
  Hydrophobic surface: 593.723  Hydrophilic surface: 142.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.