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CHEMDIV-ZINC06753030

 MMsINC code: MMs01016193
Type: Neutral
Formula: C21H21N3O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(CCO)C2=O)c1ccc(cc1)CC
InChI:   InChI=1/C21H21N3O3/c1-2-13-7-9-14(10-8-13)20-17-18(15-5-3-4-6-16(15)26)22-23-19(17)21(27)24(20)11-12-25/h3-10,20,25-26H,2,11-12H2,1H3,(H,22,23)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=107.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.72411  SlogP: 2.97767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213263  Sterimol/B1: 2.52853  Sterimol/B2: 3.56871  Sterimol/B3: 4.3417
  Sterimol/B4: 10.2922  Sterimol/L: 13.5763 
 
 Surface and Volume Properties
  Accessible surface: 606.711  Positive charged surface: 401.702  Negative charged surface: 205.009  Volume: 348.375
  Hydrophobic surface: 399.998  Hydrophilic surface: 206.713
 
 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.