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CHEMDIV-ZINC02440571

 MMsINC code: MMs00875646
Type: Neutral
Formula: C21H27N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NCCCOC(C)C)C1
InChI:   InChI=1/C21H27N3O3/c1-14(2)27-10-4-9-22-21-23-13-18-19(24-21)11-16(12-20(18)25)15-5-7-17(26-3)8-6-15/h5-8,13-14,16H,4,9-12H2,1-3H3,(H,22,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -3.9627  SlogP: 3.62487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296106  Sterimol/B1: 2.10528  Sterimol/B2: 3.92445  Sterimol/B3: 5.3901
  Sterimol/B4: 6.35227  Sterimol/L: 23.2913 
 
 Surface and Volume Properties
  Accessible surface: 700.338  Positive charged surface: 523.04  Negative charged surface: 177.298  Volume: 369.375
  Hydrophobic surface: 549.61  Hydrophilic surface: 150.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.