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COMGENEX-ZINC06669161

 MMsINC code: MMs01177383
Type: Tautomer
Formula: C21H29N3O3
SMILES:   O1CCN(CC1)CCCN(Cc1n(ccc1)C)C(=O)COc1ccccc1
InChI:   InChI=1/C21H29N3O3/c1-22-10-5-7-19(22)17-24(12-6-11-23-13-15-26-16-14-23)21(25)18-27-20-8-3-2-4-9-20/h2-5,7-10H,6,11-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -2.15103  SlogP: 2.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771061  Sterimol/B1: 2.08467  Sterimol/B2: 3.18709  Sterimol/B3: 5.85398
  Sterimol/B4: 9.11137  Sterimol/L: 18.5721 
 
 Surface and Volume Properties
  Accessible surface: 671.362  Positive charged surface: 487.156  Negative charged surface: 184.206  Volume: 381
  Hydrophobic surface: 595.793  Hydrophilic surface: 75.569
 
 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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Parent related molecule:


MMs01177382
COMGENEX-ZINC06669161