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ENAMINE-ZINC02291776

 MMsINC code: MMs01249485
Type: Neutral
Formula: C24H25N5O2
SMILES:   O1CCCC1CNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(C)c(cc1)C)cccc3
InChI:   InChI=1/C24H25N5O2/c1-14-9-10-16(12-15(14)2)29-22(25)20(24(30)26-13-17-6-5-11-31-17)21-23(29)28-19-8-4-3-7-18(19)27-21/h3-4,7-10,12,17H,5-6,11,13,25H2,1-2H3,(H,26,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -6.1914  SlogP: 3.68154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071881  Sterimol/B1: 2.58828  Sterimol/B2: 3.04253  Sterimol/B3: 5.52776
  Sterimol/B4: 10.4305  Sterimol/L: 18.7206 
 
 Surface and Volume Properties
  Accessible surface: 729.703  Positive charged surface: 478.955  Negative charged surface: 250.748  Volume: 400.375
  Hydrophobic surface: 597.54  Hydrophilic surface: 132.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.