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NCID-ZINC05649069

 MMsINC code: MMs02483370
Type: Neutral
Formula: C28H42N2O5
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CN(CC)CC)(CCCC3(C)C)C
1=O
InChI:   InChI=1/C28H42N2O5/c1-9-30(10-2)15-19(31)29-21-18-14-17(16(3)4)22(33-7)23(34-8)20(18)28-13-11-12-27(5,6)25(28)24(21)35-26(28)32/h14,16,21,24-25H,9-13,15H2,1-8H3,(H,29,31)/t21-,24+,25-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.653 g/mol  logS: -6.55458  SlogP: 4.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109055  Sterimol/B1: 2.67209  Sterimol/B2: 3.86847  Sterimol/B3: 4.1127
  Sterimol/B4: 10.751  Sterimol/L: 15.6616 
 
 Surface and Volume Properties
  Accessible surface: 728.247  Positive charged surface: 555.574  Negative charged surface: 172.673  Volume: 483.25
  Hydrophobic surface: 558.333  Hydrophilic surface: 169.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02483371
NCID-ZINC05649069