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IBS-ZINC05215616

 MMsINC code: MMs01931878
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3
InChI:   InChI=1/C24H27N5O2/c1-15(2)31-13-7-12-26-24(30)20-21-23(28-19-11-5-4-10-18(19)27-21)29(22(20)25)17-9-6-8-16(3)14-17/h4-6,8-11,14-15H,7,12-13,25H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -6.02129  SlogP: 4.00922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494163  Sterimol/B1: 2.3526  Sterimol/B2: 3.22717  Sterimol/B3: 5.72677
  Sterimol/B4: 12.0406  Sterimol/L: 19.6925 
 
 Surface and Volume Properties
  Accessible surface: 776.556  Positive charged surface: 504.115  Negative charged surface: 272.44  Volume: 414.75
  Hydrophobic surface: 602.73  Hydrophilic surface: 173.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.