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COMGENEX-ZINC04590186

 MMsINC code: MMs01150376
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1cc(ccc1)Cn1cccc1CN(CCC)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C23H26ClN3O2/c1-3-13-27(23(28)25-20-9-11-22(29-2)12-10-20)17-21-8-5-14-26(21)16-18-6-4-7-19(24)15-18/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -4.6618  SlogP: 6.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861882  Sterimol/B1: 2.29968  Sterimol/B2: 4.82892  Sterimol/B3: 5.41051
  Sterimol/B4: 9.26173  Sterimol/L: 19.8434 
 
 Surface and Volume Properties
  Accessible surface: 714.072  Positive charged surface: 420.606  Negative charged surface: 293.465  Volume: 406.25
  Hydrophobic surface: 627.466  Hydrophilic surface: 86.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.