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PUBCHEM-ZINC06067866

 MMsINC code: MMs03520830
Type: Neutral
Formula: C21H29N2O2+
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)C[N+]#N)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C21H29N2O2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(25)12-23-22)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3/q+1/t15-,16-,17-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -6.01934  SlogP: 4.55668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115172  Sterimol/B1: 2.42523  Sterimol/B2: 3.97102  Sterimol/B3: 4.80823
  Sterimol/B4: 5.11849  Sterimol/L: 16.3371 
 
 Surface and Volume Properties
  Accessible surface: 540.134  Positive charged surface: 335.841  Negative charged surface: 204.293  Volume: 338.75
  Hydrophobic surface: 381.476  Hydrophilic surface: 158.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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: no related molecules available.