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COMGENEX-ZINC04572310

MMsINC code: MMs01147597

Type: Neutral
Formula: C24H27ClN2O3
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1ccc(OC)cc1)CCCOC
InChI:   InChI=1/C24H27ClN2O3/c1-29-15-5-14-27(24(28)20-9-11-23(30-2)12-10-20)18-22-8-4-13-26(22)17-19-6-3-7-21(25)16-19/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.944 g/mol  logS: -4.58005  SlogP: 5.4101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996324  Sterimol/B1: 2.45356  Sterimol/B2: 4.16327  Sterimol/B3: 5.41588
  Sterimol/B4: 10.3327  Sterimol/L: 18.879 
 
 Surface and Volume Properties
  Accessible surface: 725.116  Positive charged surface: 453.417  Negative charged surface: 271.699  Volume: 418.375
  Hydrophobic surface: 653.253  Hydrophilic surface: 71.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.