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AURORAFEINCHEMIE-ZINC05324198

 MMsINC code: MMs00473821
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(NCC(=O)Nc1ccc(cc1)C(C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H25N3O2/c1-14(2)15-7-9-18(10-8-15)24-20(25)13-23-21(26)19-11-16-5-3-4-6-17(16)12-22-19/h3-10,14,19,22H,11-13H2,1-2H3,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.98261  SlogP: 2.84557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299076  Sterimol/B1: 2.4985  Sterimol/B2: 4.21826  Sterimol/B3: 4.66137
  Sterimol/B4: 5.39094  Sterimol/L: 20.7395 
 
 Surface and Volume Properties
  Accessible surface: 661.159  Positive charged surface: 434.232  Negative charged surface: 226.928  Volume: 352.875
  Hydrophobic surface: 502.642  Hydrophilic surface: 158.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.