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NCID-ZINC05607624

 MMsINC code: MMs02480054
Type: Neutral
Formula: C20H28N2O
SMILES:   Oc1cc2CCC3C4CC\C(=N/N(C)C)\C4(CCC3c2cc1)C
InChI:   InChI=1/C20H28N2O/c1-20-11-10-16-15-7-5-14(23)12-13(15)4-6-17(16)18(20)8-9-19(20)21-22(2)3/h5,7,12,16-18,23H,4,6,8-11H2,1-3H3/b21-19+/t16-,17-,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -3.98022  SlogP: 4.16587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799598  Sterimol/B1: 2.18312  Sterimol/B2: 4.05467  Sterimol/B3: 4.39601
  Sterimol/B4: 5.57012  Sterimol/L: 16.9126 
 
 Surface and Volume Properties
  Accessible surface: 557.009  Positive charged surface: 431.789  Negative charged surface: 125.219  Volume: 326.625
  Hydrophobic surface: 482.944  Hydrophilic surface: 74.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.