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AURORAFEINCHEMIE-ZINC05348479

 MMsINC code: MMs00474573
Type: Neutral
Formula: C20H23N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(CCCC)C3=O)CCC1
InChI:   InChI=1/C20H23N3O3/c1-2-3-10-22-17(24)15-14-9-6-11-23(14)20(16(15)18(22)25)12-7-4-5-8-13(12)21-19(20)26/h4-5,7-8,14-16H,2-3,6,9-11H2,1H3,(H,21,26)/t14-,15-,16+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.46837  SlogP: 2.0248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156739  Sterimol/B1: 3.079  Sterimol/B2: 4.31094  Sterimol/B3: 4.89865
  Sterimol/B4: 6.79789  Sterimol/L: 14.1616 
 
 Surface and Volume Properties
  Accessible surface: 531.399  Positive charged surface: 356.096  Negative charged surface: 175.303  Volume: 328.5
  Hydrophobic surface: 386.494  Hydrophilic surface: 144.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.