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IBS-ZINC02370109

 MMsINC code: MMs01845684
Type: Neutral
Formula: C24H25N5O2
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(=O)NCCc2ccccc2)c1N)cccc3
InChI:   InChI=1/C24H25N5O2/c25-22-20(24(30)26-13-12-16-7-2-1-3-8-16)21-23(29(22)15-17-9-6-14-31-17)28-19-11-5-4-10-18(19)27-21/h1-5,7-8,10-11,17H,6,9,12-15,25H2,(H,26,30)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.24907  SlogP: 3.58457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574028  Sterimol/B1: 3.8909  Sterimol/B2: 4.5968  Sterimol/B3: 5.4661
  Sterimol/B4: 8.26361  Sterimol/L: 19.1307 
 
 Surface and Volume Properties
  Accessible surface: 734.116  Positive charged surface: 485.713  Negative charged surface: 248.404  Volume: 403.875
  Hydrophobic surface: 605.66  Hydrophilic surface: 128.456
 
 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.