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NCID-ZINC05649058

 MMsINC code: MMs02483359
Type: Neutral
Formula: C25H36N2O5
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CNC)(CCCC3(C)C)C1=O
InChI:   InChI=1/C25H36N2O5/c1-13(2)14-11-15-17(20(31-7)19(14)30-6)25-10-8-9-24(3,4)22(25)21(32-23(25)29)18(15)27-16(28)12-26-5/h11,13,18,21-22,26H,8-10,12H2,1-7H3,(H,27,28)/t18-,21-,22+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.572 g/mol  logS: -5.76921  SlogP: 3.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142271  Sterimol/B1: 3.78582  Sterimol/B2: 4.89073  Sterimol/B3: 5.33898
  Sterimol/B4: 8.2384  Sterimol/L: 15.4607 
 
 Surface and Volume Properties
  Accessible surface: 681.664  Positive charged surface: 539.022  Negative charged surface: 142.642  Volume: 432
  Hydrophobic surface: 520.52  Hydrophilic surface: 161.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.