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AURORAFEINCHEMIE-ZINC04073533

 MMsINC code: MMs00466433
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCCCO)C1=O)C
InChI:   InChI=1/C21H27N3O4/c1-21-19-15(16-12-14(28-2)6-7-17(16)22-19)8-10-24(21)18(26)13-23(20(21)27)9-4-3-5-11-25/h6-7,12,22,25H,3-5,8-11,13H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.04749  SlogP: 2.09267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523422  Sterimol/B1: 1.969  Sterimol/B2: 4.53554  Sterimol/B3: 5.91878
  Sterimol/B4: 6.05724  Sterimol/L: 20.8807 
 
 Surface and Volume Properties
  Accessible surface: 662.032  Positive charged surface: 494.29  Negative charged surface: 162.87  Volume: 368.875
  Hydrophobic surface: 510.493  Hydrophilic surface: 151.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.