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CHEMBRIDGE-ZINC02746746

 MMsINC code: MMs00714932
Type: Neutral
Formula: C21H23N3O3
SMILES:   o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C21H23N3O3/c1-15-6-7-20(27-15)19-14-17(16-4-2-3-5-18(16)23-19)21(25)22-8-9-24-10-12-26-13-11-24/h2-7,14H,8-13H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.58494  SlogP: 2.86522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203371  Sterimol/B1: 2.08404  Sterimol/B2: 3.06906  Sterimol/B3: 3.18714
  Sterimol/B4: 12.4472  Sterimol/L: 16.5595 
 
 Surface and Volume Properties
  Accessible surface: 665.095  Positive charged surface: 455.548  Negative charged surface: 204.012  Volume: 354.75
  Hydrophobic surface: 588.513  Hydrophilic surface: 76.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00714933
CHEMBRIDGE-ZINC02746746