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AURORAFEINCHEMIE-ZINC04062254

 MMsINC code: MMs00465023
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCOC(C)C)C1=O)C
InChI:   InChI=1/C22H29N3O4/c1-14(2)29-11-5-9-24-13-19(26)25-10-8-16-17-12-15(28-4)6-7-18(17)23-20(16)22(25,3)21(24)27/h6-7,12,14,23H,5,8-11,13H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.64355  SlogP: 2.74517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508505  Sterimol/B1: 2.65304  Sterimol/B2: 4.18698  Sterimol/B3: 5.17315
  Sterimol/B4: 6.61608  Sterimol/L: 20.91 
 
 Surface and Volume Properties
  Accessible surface: 691.907  Positive charged surface: 504.364  Negative charged surface: 182.091  Volume: 389.25
  Hydrophobic surface: 546.105  Hydrophilic surface: 145.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.