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MAYBRIDGE-ZINC04336222

MMsINC code: MMs02168509

Type: Tautomer
Formula: C17H27N
SMILES:   N(Cc1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C17H27N/c1-13(2)16-10-9-14(3)11-17(16)18-12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3/t14-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.41 g/mol  logS: -4.34395  SlogP: 4.5034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122581  Sterimol/B1: 2.42086  Sterimol/B2: 2.80855  Sterimol/B3: 4.41629
  Sterimol/B4: 7.60372  Sterimol/L: 14.1543 
 
 Surface and Volume Properties
  Accessible surface: 503.172  Positive charged surface: 354.856  Negative charged surface: 148.316  Volume: 283
  Hydrophobic surface: 443.328  Hydrophilic surface: 59.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02168508
MAYBRIDGE-ZINC04336222