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ACDBLOCKS-ZINC01322935

 MMsINC code: MMs00000288
Type: Tautomer
Formula: C17H25N
SMILES:   N1C(c2c(cccc2)C(CC12CCCCC2)C)C
InChI:   InChI=1/C17H25N/c1-13-12-17(10-6-3-7-11-17)18-14(2)16-9-5-4-8-15(13)16/h4-5,8-9,13-14,18H,3,6-7,10-12H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.394 g/mol  logS: -3.82459  SlogP: 4.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223286  Sterimol/B1: 2.1881  Sterimol/B2: 3.16453  Sterimol/B3: 4.75173
  Sterimol/B4: 7.18583  Sterimol/L: 13.0501 
 
 Surface and Volume Properties
  Accessible surface: 456.97  Positive charged surface: 322.438  Negative charged surface: 134.531  Volume: 268.875
  Hydrophobic surface: 415.151  Hydrophilic surface: 41.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00000287
ACDBLOCKS-ZINC01322935