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ENAMINE-ZINC06581234

 MMsINC code: MMs01676880
Type: Neutral
Formula: C21H24N4O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(CC(=O)NC(C)c1ccccc1)CC
InChI:   InChI=1/C21H24N4O2/c1-3-25(14-20(26)22-15(2)16-9-5-4-6-10-16)13-19-23-18-12-8-7-11-17(18)21(27)24-19/h4-12,15H,3,13-14H2,1-2H3,(H,22,26)(H,23,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.68423  SlogP: 2.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803823  Sterimol/B1: 2.31562  Sterimol/B2: 3.73792  Sterimol/B3: 4.39766
  Sterimol/B4: 8.02908  Sterimol/L: 19.5961 
 
 Surface and Volume Properties
  Accessible surface: 652.752  Positive charged surface: 408.078  Negative charged surface: 244.674  Volume: 359.875
  Hydrophobic surface: 506.297  Hydrophilic surface: 146.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01676881
ENAMINE-ZINC06581234