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NCID-ZINC05409813

 MMsINC code: MMs02459761
Type: Neutral
Formula: C25H31N5O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1ccccc1)C(=
O)NN
InChI:   InChI=1/C25H31N5O4/c1-25(2,3)34-24(33)29-21(14-17-15-27-19-12-8-7-11-18(17)19)22(31)28-20(23(32)30-26)13-16-9-5-4-6-10-16/h4-12,15,20-21,27H,13-14,26H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.554 g/mol  logS: -5.20126  SlogP: 2.32104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256938  Sterimol/B1: 2.39881  Sterimol/B2: 5.25839  Sterimol/B3: 6.66838
  Sterimol/B4: 12.8334  Sterimol/L: 14.1507 
 
 Surface and Volume Properties
  Accessible surface: 769.336  Positive charged surface: 472.841  Negative charged surface: 292.92  Volume: 448.5
  Hydrophobic surface: 511.719  Hydrophilic surface: 257.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.