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ENAMINE-ZINC03453886

 MMsINC code: MMs01452611
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C1N(CCC1)CCCNC(C(=O)Nc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H27N3O2/c1-17-10-12-19(13-11-17)24-22(27)21(18-7-3-2-4-8-18)23-14-6-16-25-15-5-9-20(25)26/h2-4,7-8,10-13,21,23H,5-6,9,14-16H2,1H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.09661  SlogP: 3.37242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668755  Sterimol/B1: 2.2861  Sterimol/B2: 3.61906  Sterimol/B3: 4.48417
  Sterimol/B4: 9.63122  Sterimol/L: 19.5967 
 
 Surface and Volume Properties
  Accessible surface: 695.539  Positive charged surface: 459.472  Negative charged surface: 236.067  Volume: 375.25
  Hydrophobic surface: 614.697  Hydrophilic surface: 80.842
 
 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: no related molecules available.