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CHEMDIV-ZINC06752968

 MMsINC code: MMs01016139
Type: Neutral
Formula: C22H23N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCCC)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O2/c1-3-4-13-25-21(15-11-9-14(2)10-12-15)18-19(23-24-20(18)22(25)27)16-7-5-6-8-17(16)26/h5-12,21,26H,3-4,13H2,1-2H3,(H,23,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=104.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.45563  SlogP: 4.53152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193205  Sterimol/B1: 2.4604  Sterimol/B2: 4.24385  Sterimol/B3: 6.01165
  Sterimol/B4: 8.05026  Sterimol/L: 16.0998 
 
 Surface and Volume Properties
  Accessible surface: 623.664  Positive charged surface: 396.712  Negative charged surface: 226.952  Volume: 356.75
  Hydrophobic surface: 460.233  Hydrophilic surface: 163.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.