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CHEMDIV-ZINC03036452

 MMsINC code: MMs00906237
Type: Neutral
Formula: C26H27N5O4
SMILES:   O(CC)c1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)N2CCN(CC2)c2ncccc2)cc
1
InChI:   InChI=1/C26H27N5O4/c1-2-35-20-12-10-19(11-13-20)31-25(33)28-22-8-4-3-7-21(22)26(31,34)24(32)30-17-15-29(16-18-30)23-9-5-6-14-27-23/h3-14,34H,2,15-18H2,1H3,(H,28,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.533 g/mol  logS: -4.48976  SlogP: 3.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110801  Sterimol/B1: 2.70583  Sterimol/B2: 4.28686  Sterimol/B3: 4.46606
  Sterimol/B4: 8.35722  Sterimol/L: 18.9096 
 
 Surface and Volume Properties
  Accessible surface: 719.094  Positive charged surface: 477.448  Negative charged surface: 241.646  Volume: 442
  Hydrophobic surface: 570.639  Hydrophilic surface: 148.455
 
 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.