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COMGENEX-ZINC00750145

 MMsINC code: MMs01127663
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C(NC1CC1)c1cc(NC(=O)CC)ccc1N1CCc2c(C1)cccc2
InChI:   InChI=1/C22H25N3O2/c1-2-21(26)23-18-9-10-20(19(13-18)22(27)24-17-7-8-17)25-12-11-15-5-3-4-6-16(15)14-25/h3-6,9-10,13,17H,2,7-8,11-12,14H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.37379  SlogP: 3.75637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898704  Sterimol/B1: 3.37247  Sterimol/B2: 4.23307  Sterimol/B3: 4.97196
  Sterimol/B4: 8.11995  Sterimol/L: 18.4702 
 
 Surface and Volume Properties
  Accessible surface: 665.493  Positive charged surface: 447.619  Negative charged surface: 217.874  Volume: 367.75
  Hydrophobic surface: 526.268  Hydrophilic surface: 139.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.