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CHEMDIV-ZINC06752931

 MMsINC code: MMs01016109
Type: Neutral
Formula: C22H23N3O2
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCC)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C22H23N3O2/c1-3-13-25-21(15-11-9-14(4-2)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-/m1/s1

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Potential Energy
Epot(MMFF94)=114.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.45563  SlogP: 4.39537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166048  Sterimol/B1: 3.23914  Sterimol/B2: 4.35013  Sterimol/B3: 5.0347
  Sterimol/B4: 7.77281  Sterimol/L: 15.049 
 
 Surface and Volume Properties
  Accessible surface: 608.445  Positive charged surface: 395.403  Negative charged surface: 213.042  Volume: 356.5
  Hydrophobic surface: 418.295  Hydrophilic surface: 190.15
 
 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.