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IBS-ZINC02234886

 MMsINC code: MMs01811390
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(Nc1cc(cc(c1)C)C)C(C#N)c1nc2c(nc1N1CCCCC1)cccc2
InChI:   InChI=1/C24H25N5O/c1-16-12-17(2)14-18(13-16)26-24(30)19(15-25)22-23(29-10-6-3-7-11-29)28-21-9-5-4-8-20(21)27-22/h4-5,8-9,12-14,19H,3,6-7,10-11H2,1-2H3,(H,26,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -5.06105  SlogP: 4.48282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166081  Sterimol/B1: 4.8159  Sterimol/B2: 6.21458  Sterimol/B3: 6.60087
  Sterimol/B4: 7.32546  Sterimol/L: 15.9621 
 
 Surface and Volume Properties
  Accessible surface: 703.129  Positive charged surface: 449.128  Negative charged surface: 254.001  Volume: 396.875
  Hydrophobic surface: 578.468  Hydrophilic surface: 124.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.