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IFLAB-ZINC04583943

 MMsINC code: MMs02061800
Type: Neutral
Formula: C22H29N3O4
SMILES:   O1C=C(OCC(=O)NC(C)C)C(=O)C=C1CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H29N3O4/c1-17(2)23-22(27)16-29-21-15-28-19(12-20(21)26)14-25-10-8-24(9-11-25)13-18-6-4-3-5-7-18/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.88166  SlogP: 1.9364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310495  Sterimol/B1: 2.6653  Sterimol/B2: 4.28188  Sterimol/B3: 6.02573
  Sterimol/B4: 6.8882  Sterimol/L: 19.7249 
 
 Surface and Volume Properties
  Accessible surface: 729.747  Positive charged surface: 497.956  Negative charged surface: 231.791  Volume: 393.25
  Hydrophobic surface: 572.034  Hydrophilic surface: 157.713
 
 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


MMs02061801
IFLAB-ZINC04583943