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AURORAFEINCHEMIE-ZINC05244659

 MMsINC code: MMs00473087
Type: Neutral
Formula: C21H25N3O2
SMILES:   O=C(NC(C(=O)NCCC)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H25N3O2/c1-2-12-22-21(26)19(15-8-4-3-5-9-15)24-20(25)18-13-16-10-6-7-11-17(16)14-23-18/h3-11,18-19,23H,2,12-14H2,1H3,(H,22,26)(H,24,25)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.45 g/mol  logS: -3.95127  SlogP: 2.44647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808554  Sterimol/B1: 2.55967  Sterimol/B2: 2.96272  Sterimol/B3: 4.99665
  Sterimol/B4: 8.38619  Sterimol/L: 19.3155 
 
 Surface and Volume Properties
  Accessible surface: 651.87  Positive charged surface: 423.147  Negative charged surface: 228.724  Volume: 357.75
  Hydrophobic surface: 531.587  Hydrophilic surface: 120.283
 
 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.