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CHEMBRIDGE-ZINC04980305

 MMsINC code: MMs00817770
Type: Neutral
Formula: C21H34N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CCCCCCC=C(C)C)ccc1
InChI:   InChI=1/C21H34N2O/c1-19(2)10-7-5-4-6-8-13-22-14-16-23(17-15-22)20-11-9-12-21(18-20)24-3/h9-12,18H,4-8,13-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.516 g/mol  logS: -4.82268  SlogP: 4.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187353  Sterimol/B1: 2.9495  Sterimol/B2: 3.19466  Sterimol/B3: 3.45086
  Sterimol/B4: 7.09644  Sterimol/L: 22.8308 
 
 Surface and Volume Properties
  Accessible surface: 684.857  Positive charged surface: 543.039  Negative charged surface: 141.819  Volume: 371.875
  Hydrophobic surface: 646.689  Hydrophilic surface: 38.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00817771
CHEMBRIDGE-ZINC04980305