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PUBCHEM-ZINC05133287

 MMsINC code: MMs03208204
Type: Neutral
Formula: C20H30N2
SMILES:   N(=NC12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H30N2/c1-13-2-15-3-14(1)8-19(7-13,9-15)21-22-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18H,1-12H2/b22-21+/t13-,14+,15-,16-,17+,18-,19-,20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -5.28292  SlogP: 5.3762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132974  Sterimol/B1: 2.79808  Sterimol/B2: 3.62455  Sterimol/B3: 3.64593
  Sterimol/B4: 5.32454  Sterimol/L: 14.2935 
 
 Surface and Volume Properties
  Accessible surface: 523.237  Positive charged surface: 437.665  Negative charged surface: 85.572  Volume: 309.875
  Hydrophobic surface: 522.315  Hydrophilic surface: 0.92199999999991
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.