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IBS-ZINC02246943

 MMsINC code: MMs01814413
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCc1ccc(cc1)C)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C24H27N5O/c1-3-4-7-14-29-22(25)20(24(30)26-15-17-12-10-16(2)11-13-17)21-23(29)28-19-9-6-5-8-18(19)27-21/h5-6,8-13H,3-4,7,14-15,25H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -6.52592  SlogP: 5.12812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13504  Sterimol/B1: 2.13467  Sterimol/B2: 3.286  Sterimol/B3: 6.40378
  Sterimol/B4: 12.5966  Sterimol/L: 17.8662 
 
 Surface and Volume Properties
  Accessible surface: 745.898  Positive charged surface: 484.769  Negative charged surface: 261.13  Volume: 406.5
  Hydrophobic surface: 595.857  Hydrophilic surface: 150.041
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.