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CHEMBRIDGE-ZINC00757483

 MMsINC code: MMs00644074
Type: Tautomer
Formula: C17H27N3
SMILES:   N(C)(C)c1ccc(cc1)\C=C\CN1CCCN(CC1)C
InChI:   InChI=1/C17H27N3/c1-18(2)17-9-7-16(8-10-17)6-4-12-20-13-5-11-19(3)14-15-20/h4,6-10H,5,11-15H2,1-3H3/b6-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.424 g/mol  logS: -1.93806  SlogP: 2.4033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720929  Sterimol/B1: 2.37028  Sterimol/B2: 2.56916  Sterimol/B3: 4.93306
  Sterimol/B4: 6.40769  Sterimol/L: 16.9606 
 
 Surface and Volume Properties
  Accessible surface: 566.231  Positive charged surface: 482.912  Negative charged surface: 83.3188  Volume: 305.75
  Hydrophobic surface: 552.363  Hydrophilic surface: 13.868
 
 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: 1
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Parent related molecule:


MMs00644072
CHEMBRIDGE-ZINC00757483