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FDA-ZINC01999542

MMsINC code: MMs01725718

Type: Tautomer
Formula: C19H35N
SMILES:   N1CCCCC1CC(C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.496 g/mol  logS: -6.61917  SlogP: 5.2954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129175  Sterimol/B1: 3.21126  Sterimol/B2: 3.29912  Sterimol/B3: 4.24107
  Sterimol/B4: 8.30656  Sterimol/L: 14.1891 
 
 Surface and Volume Properties
  Accessible surface: 536.536  Positive charged surface: 445.325  Negative charged surface: 91.2104  Volume: 319.375
  Hydrophobic surface: 529.311  Hydrophilic surface: 7.2249999999999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01725717
FDA-ZINC01999542