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ENAMINE-ZINC05914985

 MMsINC code: MMs01645216
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(NC1CC(CC(C1)(C)C)(CNC(=O)c1cccnc1)C)c1cccnc1
InChI:   InChI=1/C22H28N4O2/c1-21(2)10-18(26-20(28)17-7-5-9-24-13-17)11-22(3,14-21)15-25-19(27)16-6-4-8-23-12-16/h4-9,12-13,18H,10-11,14-15H2,1-3H3,(H,25,27)(H,26,28)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.21966  SlogP: 3.2214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887724  Sterimol/B1: 2.32529  Sterimol/B2: 3.17427  Sterimol/B3: 4.8796
  Sterimol/B4: 10.3396  Sterimol/L: 17.3533 
 
 Surface and Volume Properties
  Accessible surface: 660.383  Positive charged surface: 460.155  Negative charged surface: 200.228  Volume: 381.75
  Hydrophobic surface: 510.991  Hydrophilic surface: 149.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.