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NCID-ZINC01639051

 MMsINC code: MMs02281374
Type: Tautomer
Formula: C21H33N
SMILES:   N1C2=C(CC(CC2)C)C2=C(CC(CC2)C)C12CCC(CC2)C
InChI:   InChI=1/C21H33N/c1-14-8-10-21(11-9-14)19-13-16(3)4-6-17(19)18-12-15(2)5-7-20(18)22-21/h14-16,22H,4-13H2,1-3H3/t14-,15-,16+,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.502 g/mol  logS: -5.51532  SlogP: 5.7292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122539  Sterimol/B1: 2.23209  Sterimol/B2: 3.27606  Sterimol/B3: 3.78906
  Sterimol/B4: 10.2972  Sterimol/L: 13.8614 
 
 Surface and Volume Properties
  Accessible surface: 552.792  Positive charged surface: 437.222  Negative charged surface: 115.57  Volume: 334
  Hydrophobic surface: 483.343  Hydrophilic surface: 69.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02281373
NCID-ZINC01639051