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APOLLO-ZINC02572332

 MMsINC code: MMs00054726
Type: Tautomer
Formula: C10H19N
SMILES:   NC1C(C2CC1(CC2)C)(C)C
InChI:   InChI=1/C10H19N/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8H,4-6,11H2,1-3H3/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.45808  SlogP: 2.1599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397243  Sterimol/B1: 2.88855  Sterimol/B2: 3.0951  Sterimol/B3: 3.94826
  Sterimol/B4: 5.31768  Sterimol/L: 9.17669 
 
 Surface and Volume Properties
  Accessible surface: 341.964  Positive charged surface: 255.622  Negative charged surface: 86.3419  Volume: 177.875
  Hydrophobic surface: 256.822  Hydrophilic surface: 85.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00054725
APOLLO-ZINC02572332