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NCID-ZINC05649063

 MMsINC code: MMs02483365
Type: Neutral
Formula: C28H42N2O5
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CNC(C)(C)C)(CCCC3(C)C
)C1=O
InChI:   InChI=1/C28H42N2O5/c1-15(2)16-13-17-19(22(34-9)21(16)33-8)28-12-10-11-27(6,7)24(28)23(35-25(28)32)20(17)30-18(31)14-29-26(3,4)5/h13,15,20,23-24,29H,10-12,14H2,1-9H3,(H,30,31)/t20-,23-,24+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.653 g/mol  logS: -6.75084  SlogP: 4.4712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109828  Sterimol/B1: 3.94063  Sterimol/B2: 3.969  Sterimol/B3: 4.75875
  Sterimol/B4: 9.46424  Sterimol/L: 17.2923 
 
 Surface and Volume Properties
  Accessible surface: 742.041  Positive charged surface: 552.931  Negative charged surface: 189.11  Volume: 483.25
  Hydrophobic surface: 542.512  Hydrophilic surface: 199.529
 
 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


MMs02483366
NCID-ZINC05649063