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IFLAB-ZINC04583933

 MMsINC code: MMs02061794
Type: Neutral
Formula: C22H29N3O4
SMILES:   O1C=C(OCC(=O)NCCC)C(=O)C=C1CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H29N3O4/c1-2-8-23-22(27)17-29-21-16-28-19(13-20(21)26)15-25-11-9-24(10-12-25)14-18-6-4-3-5-7-18/h3-7,13,16H,2,8-12,14-15,17H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.75622  SlogP: 1.938  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274586  Sterimol/B1: 3.42453  Sterimol/B2: 3.58945  Sterimol/B3: 4.7079
  Sterimol/B4: 8.54275  Sterimol/L: 20.2538 
 
 Surface and Volume Properties
  Accessible surface: 729.882  Positive charged surface: 507.751  Negative charged surface: 222.131  Volume: 396.875
  Hydrophobic surface: 587.502  Hydrophilic surface: 142.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02061795
IFLAB-ZINC04583933