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CHEMBRIDGE-ZINC04980647

 MMsINC code: MMs00818019
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)CC=2C3CC(CC=2)C3(C)C)cc1
InChI:   InChI=1/C20H27N3O2/c1-20(2)16-4-3-15(19(20)13-16)14-21-9-11-22(12-10-21)17-5-7-18(8-6-17)23(24)25/h3,5-8,16,19H,4,9-14H2,1-2H3/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -5.36485  SlogP: 3.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906398  Sterimol/B1: 2.39195  Sterimol/B2: 3.78436  Sterimol/B3: 4.9612
  Sterimol/B4: 5.68168  Sterimol/L: 18.1231 
 
 Surface and Volume Properties
  Accessible surface: 594.288  Positive charged surface: 341.196  Negative charged surface: 184.631  Volume: 342.875
  Hydrophobic surface: 457.596  Hydrophilic surface: 136.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00818020
CHEMBRIDGE-ZINC04980647