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FDA-ZINC03831110

 MMsINC code: MMs01727009
Type: Neutral
Formula: C21H27N3O2
SMILES:   OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3n(c1)C)CC
InChI:   InChI=1/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -2.54385  SlogP: 2.29427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798297  Sterimol/B1: 2.34383  Sterimol/B2: 5.11644  Sterimol/B3: 5.8861
  Sterimol/B4: 6.84911  Sterimol/L: 16.7534 
 
 Surface and Volume Properties
  Accessible surface: 616.321  Positive charged surface: 478.927  Negative charged surface: 132.769  Volume: 354.75
  Hydrophobic surface: 502.794  Hydrophilic surface: 113.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01727010
FDA-ZINC03831110