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IBS-ZINC02312038

 MMsINC code: MMs01829714
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCCCCC)c1c2nc3c(nc2n(c1N)-c1cc(C)c(cc1)C)cccc3
InChI:   InChI=1/C24H27N5O/c1-4-5-8-13-26-24(30)20-21-23(28-19-10-7-6-9-18(19)27-21)29(22(20)25)17-12-11-15(2)16(3)14-17/h6-7,9-12,14H,4-5,8,13,25H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -7.0558  SlogP: 4.69274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058566  Sterimol/B1: 3.67957  Sterimol/B2: 3.96644  Sterimol/B3: 4.86347
  Sterimol/B4: 10.095  Sterimol/L: 19.6195 
 
 Surface and Volume Properties
  Accessible surface: 740.358  Positive charged surface: 483.781  Negative charged surface: 256.577  Volume: 402.875
  Hydrophobic surface: 592.795  Hydrophilic surface: 147.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.