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PUBCHEM-ZINC03171731

 MMsINC code: MMs03004738
Type: Neutral
Formula: C10H17N
SMILES:   NC1CC(CC=C1C)C(C)=C
InChI:   InChI=1/C10H17N/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-10H,1,5-6,11H2,2-3H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -1.56066  SlogP: 2.2461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16063  Sterimol/B1: 3.24884  Sterimol/B2: 3.34557  Sterimol/B3: 3.71934
  Sterimol/B4: 4.81027  Sterimol/L: 11.0542 
 
 Surface and Volume Properties
  Accessible surface: 373.363  Positive charged surface: 260.571  Negative charged surface: 112.792  Volume: 179.125
  Hydrophobic surface: 269.966  Hydrophilic surface: 103.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03004739
PUBCHEM-ZINC03171731