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NCID-ZINC06001913

 MMsINC code: MMs02514274
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CCCC4C)cccc5)C2=O)cc1
InChI:   InChI=1/C26H26N2O3/c1-14-6-5-8-18-20(14)21-17-7-3-4-9-19(17)27-24(21)23-22(18)25(29)28(26(23)30)15-10-12-16(31-2)13-11-15/h3-4,7,9-14,18,20,22-23,27H,5-6,8H2,1-2H3/t14-,18+,20+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.83044  SlogP: 4.9831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396088  Sterimol/B1: 2.51301  Sterimol/B2: 4.12388  Sterimol/B3: 4.71784
  Sterimol/B4: 7.78679  Sterimol/L: 19.0391 
 
 Surface and Volume Properties
  Accessible surface: 643.031  Positive charged surface: 422.296  Negative charged surface: 216.516  Volume: 394.75
  Hydrophobic surface: 546.768  Hydrophilic surface: 96.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.