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PUBCHEM-ZINC06227619

 MMsINC code: MMs03622675
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)Cc1ccccc1)NCc1ccccc1
InChI:   InChI=1/C21H18N4O2/c26-19(14-16-8-3-1-4-9-16)25-21(22-15-17-10-5-2-6-11-17)23-20(24-25)18-12-7-13-27-18/h1-13H,14-15H2,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -6.51328  SlogP: 4.29947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973378  Sterimol/B1: 2.15798  Sterimol/B2: 3.61747  Sterimol/B3: 3.61934
  Sterimol/B4: 11.5261  Sterimol/L: 16.4418 
 
 Surface and Volume Properties
  Accessible surface: 668.493  Positive charged surface: 377.976  Negative charged surface: 290.517  Volume: 346.25
  Hydrophobic surface: 581.283  Hydrophilic surface: 87.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.