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ASINEX-ZINC04450398

 MMsINC code: MMs00336372
Type: Neutral
Formula: C24H23N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc2c3c(n(c2cc1)CC)cccc3)CCC
InChI:   InChI=1/C24H23N5O/c1-3-7-18-22-21(17(13-25)23(26)30-24(22)28-27-18)14-10-11-20-16(12-14)15-8-5-6-9-19(15)29(20)4-2/h5-6,8-12,21H,3-4,7,26H2,1-2H3,(H,27,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=75.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -6.42293  SlogP: 4.97455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166627  Sterimol/B1: 2.10314  Sterimol/B2: 4.22138  Sterimol/B3: 5.81814
  Sterimol/B4: 10.1151  Sterimol/L: 14.105 
 
 Surface and Volume Properties
  Accessible surface: 657.128  Positive charged surface: 393.926  Negative charged surface: 252.955  Volume: 388.375
  Hydrophobic surface: 418.472  Hydrophilic surface: 238.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.