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ENAMINE-ZINC03244438

 MMsINC code: MMs01326730
Type: Neutral
Formula: C22H29N3O2
SMILES:   O(CC(=O)NC(C(N1CCN(CC1)C)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C22H29N3O2/c1-18(23-21(26)17-27-20-11-7-4-8-12-20)22(19-9-5-3-6-10-19)25-15-13-24(2)14-16-25/h3-12,18,22H,13-17H2,1-2H3,(H,23,26)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.64756  SlogP: 2.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491595  Sterimol/B1: 2.05412  Sterimol/B2: 4.1902  Sterimol/B3: 5.25828
  Sterimol/B4: 7.38586  Sterimol/L: 19.7495 
 
 Surface and Volume Properties
  Accessible surface: 667.386  Positive charged surface: 469.499  Negative charged surface: 197.887  Volume: 378.625
  Hydrophobic surface: 608.026  Hydrophilic surface: 59.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01326731
ENAMINE-ZINC03244438