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PUBCHEM-ZINC05544701

 MMsINC code: MMs03303221
Type: Neutral
Formula: C25H28N4O6
SMILES:   O(CC)C(=O)n1cncc1CC(NC(=O)Cc1c2c([nH]c1C(=O)C=C(C)C)cccc2)C(
OC)=O
InChI:   InChI=1/C25H28N4O6/c1-5-35-25(33)29-14-26-13-16(29)11-20(24(32)34-4)27-22(31)12-18-17-8-6-7-9-19(17)28-23(18)21(30)10-15(2)3/h6-10,13-14,20,28H,5,11-12H2,1-4H3,(H,27,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.521 g/mol  logS: -5.17727  SlogP: 2.96084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294547  Sterimol/B1: 2.54125  Sterimol/B2: 5.88571  Sterimol/B3: 8.9958
  Sterimol/B4: 9.25802  Sterimol/L: 16.1752 
 
 Surface and Volume Properties
  Accessible surface: 797.776  Positive charged surface: 549.658  Negative charged surface: 244.779  Volume: 455.625
  Hydrophobic surface: 656.511  Hydrophilic surface: 141.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.