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NCID-ZINC05649078

MMsINC code: MMs02483376

Type: Neutral
Formula: C29H42N2O5
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CN2CCCCC2)(CCCC3(C)C)
C1=O
InChI:   InChI=1/C29H42N2O5/c1-17(2)18-15-19-21(24(35-6)23(18)34-5)29-12-10-11-28(3,4)26(29)25(36-27(29)33)22(19)30-20(32)16-31-13-8-7-9-14-31/h15,17,22,25-26H,7-14,16H2,1-6H3,(H,30,32)/t22-,25-,26-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=183.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.664 g/mol  logS: -6.65431  SlogP: 4.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159318  Sterimol/B1: 3.73388  Sterimol/B2: 4.88762  Sterimol/B3: 4.91967
  Sterimol/B4: 8.57861  Sterimol/L: 16.7286 
 
 Surface and Volume Properties
  Accessible surface: 715.096  Positive charged surface: 565.756  Negative charged surface: 149.34  Volume: 494.125
  Hydrophobic surface: 580.472  Hydrophilic surface: 134.624
 
 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: 0

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Ions/Tautomers related molecules


MMs02483377
NCID-ZINC05649078