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CHEMDIV-ZINC06753021

 MMsINC code: MMs01016186
Type: Neutral
Formula: C23H25N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H25N3O3/c1-23(2,3)15-10-8-14(9-11-15)21-18-19(16-6-4-5-7-17(16)28)24-25-20(18)22(29)26(21)12-13-27/h4-11,21,27-28H,12-13H2,1-3H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=134.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.75455  SlogP: 3.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19467  Sterimol/B1: 3.43169  Sterimol/B2: 3.55519  Sterimol/B3: 4.34259
  Sterimol/B4: 9.33857  Sterimol/L: 13.5956 
 
 Surface and Volume Properties
  Accessible surface: 626.987  Positive charged surface: 424.462  Negative charged surface: 202.524  Volume: 379.375
  Hydrophobic surface: 395.59  Hydrophilic surface: 231.397
 
 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.