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AURORAFEINCHEMIE-ZINC05345287

 MMsINC code: MMs00473960
Type: Neutral
Formula: C20H25N3O3
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C(CC)C)C1=O)C(C)C
InChI:   InChI=1/C20H25N3O3/c1-5-11(4)23-17(24)14-15(18(23)25)20(22-16(14)10(2)3)12-8-6-7-9-13(12)21-19(20)26/h6-11,14-16,22H,5H2,1-4H3,(H,21,26)/t11-,14+,15+,16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.32778  SlogP: 2.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210941  Sterimol/B1: 2.1969  Sterimol/B2: 2.51194  Sterimol/B3: 5.80949
  Sterimol/B4: 9.23964  Sterimol/L: 13.9798 
 
 Surface and Volume Properties
  Accessible surface: 568.751  Positive charged surface: 371.223  Negative charged surface: 197.528  Volume: 341.875
  Hydrophobic surface: 403.741  Hydrophilic surface: 165.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.