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NIH-ZINC04326985

 MMsINC code: MMs02534246
Type: Neutral
Formula: C25H33N5O3
SMILES:   o1c2c(nc1-c1ccc(NC(=O)CNC(CC)C)cc1)cc(NC(=O)CNC(CC)C)cc2
InChI:   InChI=1/C25H33N5O3/c1-5-16(3)26-14-23(31)28-19-9-7-18(8-10-19)25-30-21-13-20(11-12-22(21)33-25)29-24(32)15-27-17(4)6-2/h7-13,16-17,26-27H,5-6,14-15H2,1-4H3,(H,28,31)(H,29,32)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.571 g/mol  logS: -6.35099  SlogP: 4.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228325  Sterimol/B1: 2.14759  Sterimol/B2: 4.02444  Sterimol/B3: 5.98567
  Sterimol/B4: 8.86442  Sterimol/L: 24.4088 
 
 Surface and Volume Properties
  Accessible surface: 834.855  Positive charged surface: 569.685  Negative charged surface: 265.17  Volume: 455.875
  Hydrophobic surface: 604.764  Hydrophilic surface: 230.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02534247
NIH-ZINC04326985