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ASINEX-ZINC04124465

 MMsINC code: MMs00305700
Type: Neutral
Formula: C23H23N5O
SMILES:   O(CC)c1cc2c(N=C(NN=C2c2ccc(N(C)C)cc2)c2cccnc2)cc1
InChI:   InChI=1/C23H23N5O/c1-4-29-19-11-12-21-20(14-19)22(16-7-9-18(10-8-16)28(2)3)26-27-23(25-21)17-6-5-13-24-15-17/h5-15H,4H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -4.92484  SlogP: 3.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723963  Sterimol/B1: 2.53344  Sterimol/B2: 3.00015  Sterimol/B3: 4.33858
  Sterimol/B4: 12.1978  Sterimol/L: 17.3698 
 
 Surface and Volume Properties
  Accessible surface: 685.056  Positive charged surface: 502.702  Negative charged surface: 182.353  Volume: 383.125
  Hydrophobic surface: 592.618  Hydrophilic surface: 92.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.