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ASINEX-ZINC00817721

 MMsINC code: MMs00179500
Type: Neutral
Formula: C20H18N4
SMILES:   [nH]1cc(c2c1cccc2)C1n2nc(cc2-c2cc(ccc2N1)C)C
InChI:   InChI=1/C20H18N4/c1-12-7-8-18-15(9-12)19-10-13(2)23-24(19)20(22-18)16-11-21-17-6-4-3-5-14(16)17/h3-11,20-22H,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -4.78125  SlogP: 4.71614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123995  Sterimol/B1: 2.41009  Sterimol/B2: 3.71464  Sterimol/B3: 5.28873
  Sterimol/B4: 7.58544  Sterimol/L: 15.4249 
 
 Surface and Volume Properties
  Accessible surface: 564.243  Positive charged surface: 338.502  Negative charged surface: 221.256  Volume: 311.75
  Hydrophobic surface: 481.666  Hydrophilic surface: 82.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.