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IFLAB-ZINC04483230

 MMsINC code: MMs02053737
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccc(cc1-n1nnc(C(=O)Nc2ccc(cc2C)C)c1C)C
InChI:   InChI=1/C20H22N4O2/c1-12-6-8-16(14(3)10-12)21-20(25)19-15(4)24(23-22-19)17-11-13(2)7-9-18(17)26-5/h6-11H,1-5H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.65404  SlogP: 3.76188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023664  Sterimol/B1: 2.59793  Sterimol/B2: 3.79424  Sterimol/B3: 3.96658
  Sterimol/B4: 6.86318  Sterimol/L: 18.6789 
 
 Surface and Volume Properties
  Accessible surface: 635.592  Positive charged surface: 398.984  Negative charged surface: 236.608  Volume: 345.375
  Hydrophobic surface: 558  Hydrophilic surface: 77.592
 
 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.