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ANALYTICONDISCOVERY-ZINC05396509

 MMsINC code: MMs00035823
Type: Neutral
Formula: C24H24ClN3O3
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C3CCCC3)C2=O)cc1
InChI:   InChI=1/C24H24ClN3O3/c25-18-8-5-15(6-9-18)17-7-10-20-19(13-17)24(31)28-12-11-27(14-21(28)22(29)26-20)23(30)16-3-1-2-4-16/h5-10,13,16,21H,1-4,11-12,14H2,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.927 g/mol  logS: -6.49134  SlogP: 3.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579263  Sterimol/B1: 3.22274  Sterimol/B2: 3.65237  Sterimol/B3: 4.19535
  Sterimol/B4: 6.19018  Sterimol/L: 21.1553 
 
 Surface and Volume Properties
  Accessible surface: 680.558  Positive charged surface: 389.431  Negative charged surface: 280.031  Volume: 399.125
  Hydrophobic surface: 569.679  Hydrophilic surface: 110.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.