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ENAMINE-ZINC03283737

 MMsINC code: MMs01349409
Type: Neutral
Formula: C22H27N3O2
SMILES:   Oc1ccc(N2CCN(CC2)CC(=O)NC2CCCc3c2cccc3)cc1
InChI:   InChI=1/C22H27N3O2/c26-19-10-8-18(9-11-19)25-14-12-24(13-15-25)16-22(27)23-21-7-3-5-17-4-1-2-6-20(17)21/h1-2,4,6,8-11,21,26H,3,5,7,12-16H2,(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.8384  SlogP: 2.80347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629133  Sterimol/B1: 2.50983  Sterimol/B2: 3.42465  Sterimol/B3: 4.72411
  Sterimol/B4: 7.53569  Sterimol/L: 19.5019 
 
 Surface and Volume Properties
  Accessible surface: 645.09  Positive charged surface: 455.671  Negative charged surface: 189.418  Volume: 365.125
  Hydrophobic surface: 552.804  Hydrophilic surface: 92.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01349410
ENAMINE-ZINC03283737