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AURORAFEINCHEMIE-ZINC05354835

 MMsINC code: MMs00474927
Type: Neutral
Formula: C24H20ClN3O2
SMILES:   Clc1ccc(cc1)C1CN(C)C2(c3c(NC2=O)cccc3)C1C(=O)c1ncccc1
InChI:   InChI=1/C24H20ClN3O2/c1-28-14-17(15-9-11-16(25)12-10-15)21(22(29)20-8-4-5-13-26-20)24(28)18-6-2-3-7-19(18)27-23(24)30/h2-13,17,21H,14H2,1H3,(H,27,30)/t17-,21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.896 g/mol  logS: -4.94483  SlogP: 4.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284779  Sterimol/B1: 2.40477  Sterimol/B2: 3.18856  Sterimol/B3: 5.92471
  Sterimol/B4: 9.88111  Sterimol/L: 15.2096 
 
 Surface and Volume Properties
  Accessible surface: 612  Positive charged surface: 366.886  Negative charged surface: 245.114  Volume: 378.125
  Hydrophobic surface: 537.677  Hydrophilic surface: 74.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.