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AURORAFEINCHEMIE-ZINC05270575

 MMsINC code: MMs00473392
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(NC(C(=O)Nc1cc(C)c(cc1)C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H25N3O2/c1-13-8-9-18(10-14(13)2)24-20(25)15(3)23-21(26)19-11-16-6-4-5-7-17(16)12-22-19/h4-10,15,19,22H,11-12H2,1-3H3,(H,23,26)(H,24,25)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -4.7533  SlogP: 2.72751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168876  Sterimol/B1: 2.68071  Sterimol/B2: 3.05723  Sterimol/B3: 3.36279
  Sterimol/B4: 7.68846  Sterimol/L: 19.3936 
 
 Surface and Volume Properties
  Accessible surface: 655.015  Positive charged surface: 413.025  Negative charged surface: 241.99  Volume: 352.375
  Hydrophobic surface: 534.77  Hydrophilic surface: 120.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.