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CHEMSTAR-ZINC04554358

 MMsINC code: MMs01117944
Type: Tautomer
Formula: C11H19N
SMILES:   N(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H19N/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10,12H,2-7H2,1H3/t8-,9+,10-,11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -2.18396  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.430142  Sterimol/B1: 3.56295  Sterimol/B2: 3.77174  Sterimol/B3: 4.08496
  Sterimol/B4: 4.13403  Sterimol/L: 10.0372 
 
 Surface and Volume Properties
  Accessible surface: 347.596  Positive charged surface: 299.125  Negative charged surface: 48.4707  Volume: 181.375
  Hydrophobic surface: 324.305  Hydrophilic surface: 23.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01117943
CHEMSTAR-ZINC04554358