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AURORAFEINCHEMIE-ZINC02123799

 MMsINC code: MMs00450911
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCCC
InChI:   InChI=1/C24H24ClN3O2/c1-2-3-11-27-14-21(29)28-20(24(27)30)13-18-17-9-4-5-10-19(17)26-22(18)23(28)15-7-6-8-16(25)12-15/h4-10,12,20,23,26H,2-3,11,13-14H2,1H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.81352  SlogP: 4.40177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067647  Sterimol/B1: 2.85346  Sterimol/B2: 4.87455  Sterimol/B3: 5.72485
  Sterimol/B4: 8.57962  Sterimol/L: 18.1469 
 
 Surface and Volume Properties
  Accessible surface: 668.778  Positive charged surface: 407.348  Negative charged surface: 257.081  Volume: 393.875
  Hydrophobic surface: 583.323  Hydrophilic surface: 85.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.