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NCID-ZINC01690807

 MMsINC code: MMs02323022
Type: Neutral
Formula: C26H28N2O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)-c1[nH]c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-3-28(4-2)18-19-29-22-16-14-21(15-17-22)26-25(20-10-6-5-7-11-20)23-12-8-9-13-24(23)27-26/h5-17,27H,3-4,18-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -7.09903  SlogP: 6.2225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677209  Sterimol/B1: 2.55979  Sterimol/B2: 3.95462  Sterimol/B3: 5.91268
  Sterimol/B4: 8.38227  Sterimol/L: 18.845 
 
 Surface and Volume Properties
  Accessible surface: 709.462  Positive charged surface: 464.015  Negative charged surface: 241.164  Volume: 406.875
  Hydrophobic surface: 641.133  Hydrophilic surface: 68.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02323023
NCID-ZINC01690807