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AURORAFEINCHEMIE-ZINC05426449

 MMsINC code: MMs00475246
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CCCCCC(=O)NC(CC)C)C(=O)N2C1Cc1c(C2)cccc1
InChI:   InChI=1/C21H29N3O3/c1-3-15(2)22-19(25)11-5-4-8-12-23-20(26)18-13-16-9-6-7-10-17(16)14-24(18)21(23)27/h6-7,9-10,15,18H,3-5,8,11-14H2,1-2H3,(H,22,25)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -3.39626  SlogP: 3.11697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556934  Sterimol/B1: 2.12536  Sterimol/B2: 4.71034  Sterimol/B3: 4.82864
  Sterimol/B4: 6.38123  Sterimol/L: 20.4428 
 
 Surface and Volume Properties
  Accessible surface: 691.385  Positive charged surface: 477.33  Negative charged surface: 214.054  Volume: 373.25
  Hydrophobic surface: 536.457  Hydrophilic surface: 154.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.