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ASINEX-ZINC04892186

 MMsINC code: MMs00396250
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N\C(=C\c1ccccc1)\C(=O)NCCCn1ccnc1)c1ccc(cc1)C
InChI:   InChI=1/C23H24N4O2/c1-18-8-10-20(11-9-18)22(28)26-21(16-19-6-3-2-4-7-19)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.01111  SlogP: 3.43532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318918  Sterimol/B1: 2.43007  Sterimol/B2: 3.113  Sterimol/B3: 4.02446
  Sterimol/B4: 9.71768  Sterimol/L: 20.8812 
 
 Surface and Volume Properties
  Accessible surface: 700.872  Positive charged surface: 451.821  Negative charged surface: 249.051  Volume: 388.125
  Hydrophobic surface: 597.997  Hydrophilic surface: 102.875
 
 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.