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ENAMINE-ZINC03328033

 MMsINC code: MMs01374688
Type: Neutral
Formula: C22H23N3O2
SMILES:   Oc1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C22H23N3O2/c1-15-6-5-9-20(16(15)2)24-10-12-25(13-11-24)22(27)18-14-21(26)23-19-8-4-3-7-17(18)19/h3-9,14H,10-13H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=158.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.46785  SlogP: 3.51964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995444  Sterimol/B1: 2.81274  Sterimol/B2: 5.11552  Sterimol/B3: 5.15006
  Sterimol/B4: 5.42837  Sterimol/L: 16.7914 
 
 Surface and Volume Properties
  Accessible surface: 620.778  Positive charged surface: 389.301  Negative charged surface: 226.868  Volume: 355.625
  Hydrophobic surface: 498.736  Hydrophilic surface: 122.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.