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AURORAFEINCHEMIE-ZINC02104447

 MMsINC code: MMs00450061
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(cc1)CCN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2C)C1=O
InChI:   InChI=1/C24H25N3O3/c1-15-23-19(18-5-3-4-6-20(18)25-23)13-21-24(29)26(14-22(28)27(15)21)12-11-16-7-9-17(30-2)10-8-16/h3-10,15,21,25H,11-14H2,1-2H3/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.47409  SlogP: 3.17114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222381  Sterimol/B1: 2.34254  Sterimol/B2: 3.31103  Sterimol/B3: 3.32445
  Sterimol/B4: 8.71592  Sterimol/L: 21.3581 
 
 Surface and Volume Properties
  Accessible surface: 672.884  Positive charged surface: 447.72  Negative charged surface: 219.704  Volume: 386.875
  Hydrophobic surface: 572.357  Hydrophilic surface: 100.527
 
 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.