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ASINEX-ZINC00804145

 MMsINC code: MMs00171695
Type: Neutral
Formula: C23H21N5O2
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc2c3c(n(c2cc1)CC)cccc3)COC
InChI:   InChI=1/C23H21N5O2/c1-3-28-18-7-5-4-6-14(18)15-10-13(8-9-19(15)28)20-16(11-24)22(25)30-23-21(20)17(12-29-2)26-27-23/h4-10,20H,3,12,25H2,1-2H3,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -5.66167  SlogP: 4.43488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189454  Sterimol/B1: 2.84167  Sterimol/B2: 3.19073  Sterimol/B3: 6.83514
  Sterimol/B4: 9.63071  Sterimol/L: 14.4977 
 
 Surface and Volume Properties
  Accessible surface: 657.828  Positive charged surface: 414.789  Negative charged surface: 233.066  Volume: 379.625
  Hydrophobic surface: 431.25  Hydrophilic surface: 226.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.