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ENAMINE-ZINC04871040

 MMsINC code: MMs01560818
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C25H26N2O4/c1-16(24(28)26-18-7-3-4-8-18)31-25(29)21-15-23(17-11-13-19(30-2)14-12-17)27-22-10-6-5-9-20(21)22/h5-6,9-16,18H,3-4,7-8H2,1-2H3,(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.25641  SlogP: 4.5145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495055  Sterimol/B1: 2.1204  Sterimol/B2: 6.31789  Sterimol/B3: 6.34854
  Sterimol/B4: 9.64333  Sterimol/L: 18.3554 
 
 Surface and Volume Properties
  Accessible surface: 732.67  Positive charged surface: 473.111  Negative charged surface: 249.107  Volume: 411
  Hydrophobic surface: 627.4  Hydrophilic surface: 105.27
 
 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.