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COMGENEX-ZINC04875957

 MMsINC code: MMs01165334
Type: Neutral
Formula: C20H33N3O2
SMILES:   O(\C(=N/C(=O)c1ccccc1C)\NC(CCCN(CC)CC)C)CC
InChI:   InChI=1/C20H33N3O2/c1-6-23(7-2)15-11-13-17(5)21-20(25-8-3)22-19(24)18-14-10-9-12-16(18)4/h9-10,12,14,17H,6-8,11,13,15H2,1-5H3,(H,21,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.503 g/mol  logS: -4.1741  SlogP: 3.62782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290572  Sterimol/B1: 2.19622  Sterimol/B2: 5.40396  Sterimol/B3: 7.40903
  Sterimol/B4: 7.58385  Sterimol/L: 13.3318 
 
 Surface and Volume Properties
  Accessible surface: 705.297  Positive charged surface: 498.809  Negative charged surface: 206.488  Volume: 379.875
  Hydrophobic surface: 585.581  Hydrophilic surface: 119.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01165335
COMGENEX-ZINC04875957