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COMGENEX-ZINC06708443

 MMsINC code: MMs01190067
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CCN(CC1)CCN(Cc1n(c2c(c1)cccc2)C)C(=O)COc1ccccc1
InChI:   InChI=1/C24H29N3O3/c1-25-21(17-20-7-5-6-10-23(20)25)18-27(12-11-26-13-15-29-16-14-26)24(28)19-30-22-8-3-2-4-9-22/h2-10,17H,11-16,18-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -3.79594  SlogP: 3.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119715  Sterimol/B1: 2.80822  Sterimol/B2: 5.0557  Sterimol/B3: 5.29629
  Sterimol/B4: 9.7148  Sterimol/L: 16.3944 
 
 Surface and Volume Properties
  Accessible surface: 707.854  Positive charged surface: 492.885  Negative charged surface: 209.881  Volume: 410.75
  Hydrophobic surface: 656.904  Hydrophilic surface: 50.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01190068
COMGENEX-ZINC06708443