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IBS-ZINC02338868

 MMsINC code: MMs01836668
Type: Neutral
Formula: C19H28N4O3
SMILES:   O=C(N1CCN(CC1)CCNC(=O)C(=O)NC(C)C)c1cc(ccc1)C
InChI:   InChI=1/C19H28N4O3/c1-14(2)21-18(25)17(24)20-7-8-22-9-11-23(12-10-22)19(26)16-6-4-5-15(3)13-16/h4-6,13-14H,7-12H2,1-3H3,(H,20,24)(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -2.94523  SlogP: 0.39362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282553  Sterimol/B1: 2.28327  Sterimol/B2: 2.83847  Sterimol/B3: 4.513
  Sterimol/B4: 7.02511  Sterimol/L: 21.5789 
 
 Surface and Volume Properties
  Accessible surface: 678.607  Positive charged surface: 477.826  Negative charged surface: 200.781  Volume: 359
  Hydrophobic surface: 503.682  Hydrophilic surface: 174.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01836669
IBS-ZINC02338868