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AURORAFEINCHEMIE-ZINC05351510

 MMsINC code: MMs00474817
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C1Nc2c(cccc2CC)C12N1C(C3C2C(=O)N(CCCC)C3=O)CCC1
InChI:   InChI=1/C22H27N3O3/c1-3-5-11-24-19(26)16-15-10-7-12-25(15)22(17(16)20(24)27)14-9-6-8-13(4-2)18(14)23-21(22)28/h6,8-9,15-17H,3-5,7,10-12H2,1-2H3,(H,23,28)/t15-,16+,17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.14406  SlogP: 2.58717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136202  Sterimol/B1: 2.24949  Sterimol/B2: 3.49848  Sterimol/B3: 4.67259
  Sterimol/B4: 8.37757  Sterimol/L: 15.0472 
 
 Surface and Volume Properties
  Accessible surface: 579.912  Positive charged surface: 396.846  Negative charged surface: 183.065  Volume: 362.25
  Hydrophobic surface: 429.147  Hydrophilic surface: 150.765
 
 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.