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ASINEX-ZINC00804143

 MMsINC code: MMs00171694
Type: Neutral
Formula: C24H23N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc2c3c(n(c2cc1)CC)cccc3)C(C)C
InChI:   InChI=1/C24H23N5O/c1-4-29-18-8-6-5-7-15(18)16-11-14(9-10-19(16)29)20-17(12-25)23(26)30-24-21(20)22(13(2)3)27-28-24/h5-11,13,20H,4,26H2,1-3H3,(H,27,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=79.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.482 g/mol  logS: -6.10948  SlogP: 5.14548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193594  Sterimol/B1: 2.86253  Sterimol/B2: 3.44485  Sterimol/B3: 6.82971
  Sterimol/B4: 8.2488  Sterimol/L: 14.4036 
 
 Surface and Volume Properties
  Accessible surface: 651.088  Positive charged surface: 388.117  Negative charged surface: 254.568  Volume: 389.125
  Hydrophobic surface: 409.292  Hydrophilic surface: 241.796
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.