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ASINEX-ZINC02944361

 MMsINC code: MMs00281651
Type: Neutral
Formula: C21H22N4O2
SMILES:   O=C(NCCCn1ccnc1)c1ccccc1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H22N4O2/c1-16-7-9-17(10-8-16)20(26)24-19-6-3-2-5-18(19)21(27)23-11-4-13-25-14-12-22-15-25/h2-3,5-10,12,14-15H,4,11,13H2,1H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.46926  SlogP: 3.53032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246214  Sterimol/B1: 2.07372  Sterimol/B2: 3.35429  Sterimol/B3: 3.86079
  Sterimol/B4: 10.8155  Sterimol/L: 19.8118 
 
 Surface and Volume Properties
  Accessible surface: 670.403  Positive charged surface: 443.751  Negative charged surface: 226.652  Volume: 359.125
  Hydrophobic surface: 573.854  Hydrophilic surface: 96.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.