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AURORAFEINCHEMIE-ZINC04073580

 MMsINC code: MMs00466458
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1CCN(CC1)CCCN1CC(=O)N2CCc3c([nH]c4c3cccc4)C2(C)C1=O
InChI:   InChI=1/C22H28N4O3/c1-22-20-17(16-5-2-3-6-18(16)23-20)7-10-26(22)19(27)15-25(21(22)28)9-4-8-24-11-13-29-14-12-24/h2-3,5-6,23H,4,7-15H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -2.98548  SlogP: 1.64377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738825  Sterimol/B1: 2.03414  Sterimol/B2: 5.13833  Sterimol/B3: 6.03954
  Sterimol/B4: 6.32097  Sterimol/L: 19.2569 
 
 Surface and Volume Properties
  Accessible surface: 660.54  Positive charged surface: 491.835  Negative charged surface: 163.833  Volume: 383.125
  Hydrophobic surface: 558.4  Hydrophilic surface: 102.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00466459
AURORAFEINCHEMIE-ZINC04073580