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ENAMINE-ZINC03314443

 MMsINC code: MMs01366008
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1N(CC(=O)N2CCC(CC2)C)C(=O)NC1(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H25N3O3/c1-15-9-11-24(12-10-15)19(26)14-25-20(27)22(2,23-21(25)28)18-8-7-16-5-3-4-6-17(16)13-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.34343  SlogP: 3.1768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775454  Sterimol/B1: 3.05641  Sterimol/B2: 3.60211  Sterimol/B3: 4.86056
  Sterimol/B4: 7.08698  Sterimol/L: 17.9551 
 
 Surface and Volume Properties
  Accessible surface: 645.919  Positive charged surface: 413.016  Negative charged surface: 220.948  Volume: 367.125
  Hydrophobic surface: 501.972  Hydrophilic surface: 143.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.