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COMGENEX-ZINC06774726

 MMsINC code: MMs01206816
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O1CCN(CC1)C(=O)C[NH+]1CCn2c(ccc2)C1c1cc(OC)ccc1
InChI:   InChI=1/C20H25N3O3/c1-25-17-5-2-4-16(14-17)20-18-6-3-7-21(18)8-9-23(20)15-19(24)22-10-12-26-13-11-22/h2-7,14,20H,8-13,15H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -2.04727  SlogP: 0.7053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159557  Sterimol/B1: 2.48688  Sterimol/B2: 3.16505  Sterimol/B3: 4.53177
  Sterimol/B4: 8.50885  Sterimol/L: 14.0708 
 
 Surface and Volume Properties
  Accessible surface: 577.825  Positive charged surface: 443.887  Negative charged surface: 133.938  Volume: 357
  Hydrophobic surface: 502.848  Hydrophilic surface: 74.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01206817
COMGENEX-ZINC06774726