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CHEMDIV-ZINC06753193

 MMsINC code: MMs01016361
Type: Neutral
Formula: C22H23N3O3
SMILES:   Oc1ccc(cc1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)CC)C
InChI:   InChI=1/C22H23N3O3/c1-3-14-5-7-15(8-6-14)21-18-19(16-12-13(2)4-9-17(16)27)23-24-20(18)22(28)25(21)10-11-26/h4-9,12,21,26-27H,3,10-11H2,1-2H3,(H,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=107.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.19803  SlogP: 3.28609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245341  Sterimol/B1: 2.47165  Sterimol/B2: 4.45266  Sterimol/B3: 4.66968
  Sterimol/B4: 10.2136  Sterimol/L: 13.0464 
 
 Surface and Volume Properties
  Accessible surface: 617.236  Positive charged surface: 419.713  Negative charged surface: 197.524  Volume: 362.375
  Hydrophobic surface: 413.438  Hydrophilic surface: 203.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.