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IBS-ZINC02200746

 MMsINC code: MMs01800471
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(N1CCN(CC1)CCNC(=O)c1ncccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H26N4O2/c1-16-6-7-18(15-17(16)2)21(27)25-13-11-24(12-14-25)10-9-23-20(26)19-5-3-4-8-22-19/h3-8,15H,9-14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -3.25484  SlogP: 1.88624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516204  Sterimol/B1: 2.27605  Sterimol/B2: 3.33461  Sterimol/B3: 4.63074
  Sterimol/B4: 8.22155  Sterimol/L: 20.5195 
 
 Surface and Volume Properties
  Accessible surface: 682.791  Positive charged surface: 471.935  Negative charged surface: 210.857  Volume: 365.375
  Hydrophobic surface: 581.615  Hydrophilic surface: 101.176
 
 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


MMs01800472
IBS-ZINC02200746