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CHEMDIV-ZINC06780283

 MMsINC code: MMs01021087
Type: Neutral
Formula: C25H26N2O4
SMILES:   O1c2c(c3c(oc(C(=O)NCc4cccnc4)c3C)cc2)C(=O)CC12CCC(CC2)C
InChI:   InChI=1/C25H26N2O4/c1-15-7-9-25(10-8-15)12-18(28)22-20(31-25)6-5-19-21(22)16(2)23(30-19)24(29)27-14-17-4-3-11-26-13-17/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,27,29)/t15-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.1719  SlogP: 5.24672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040816  Sterimol/B1: 2.03174  Sterimol/B2: 2.94061  Sterimol/B3: 4.71897
  Sterimol/B4: 7.5383  Sterimol/L: 21.4024 
 
 Surface and Volume Properties
  Accessible surface: 687.97  Positive charged surface: 480.752  Negative charged surface: 201.846  Volume: 397.625
  Hydrophobic surface: 576.629  Hydrophilic surface: 111.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.