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NCID-ZINC05460372

 MMsINC code: MMs02463736
Type: Neutral
Formula: C32H32N4O7
SMILES:   O(Cc1ccccc1)C(=O)N(C(Cc1nc[nH]c1)C(=O)NC(Cc1ccccc1)C(OC)=O)C
(OCc1ccccc1)=O
InChI:   InChI=1/C32H32N4O7/c1-41-30(38)27(17-23-11-5-2-6-12-23)35-29(37)28(18-26-19-33-22-34-26)36(31(39)42-20-24-13-7-3-8-14-24)32(40)43-21-25-15-9-4-10-16-25/h2-16,19,22,27-28H,17-18,20-21H2,1H3,(H,33,34)(H,35,37)/t27-,28-/m1/s1

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Potential Energy
Epot(MMFF94)=100.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.629 g/mol  logS: -6.73049  SlogP: 4.72964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261247  Sterimol/B1: 4.1324  Sterimol/B2: 5.43342  Sterimol/B3: 8.79738
  Sterimol/B4: 10.482  Sterimol/L: 18.1169 
 
 Surface and Volume Properties
  Accessible surface: 885.523  Positive charged surface: 567.986  Negative charged surface: 317.537  Volume: 551
  Hydrophobic surface: 744.433  Hydrophilic surface: 141.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.