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NCID-ZINC01734713

 MMsINC code: MMs02357000
Type: Tautomer
Formula: C20H28N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C20H28N2/c1-16(2)7-6-8-17(3)11-13-21-14-12-18-15-22-20-10-5-4-9-19(18)20/h4-5,7,9-11,15,21-22H,6,8,12-14H2,1-3H3/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.458 g/mol  logS: -4.48764  SlogP: 4.99267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712906  Sterimol/B1: 2.36575  Sterimol/B2: 3.01142  Sterimol/B3: 5.5808
  Sterimol/B4: 6.57309  Sterimol/L: 19.6989 
 
 Surface and Volume Properties
  Accessible surface: 642.528  Positive charged surface: 437.022  Negative charged surface: 201.272  Volume: 336.75
  Hydrophobic surface: 550.424  Hydrophilic surface: 92.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02356999
NCID-ZINC01734713