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NCID-ZINC01632166

 MMsINC code: MMs02276845
Type: Neutral
Formula: C28H30N2
SMILES:   [nH]1c2c(c3c1cccc3)C1(CCCCC1)c1[nH]c3c(c1C12CCCCC1)cccc3
InChI:   InChI=1/C28H30N2/c1-7-15-27(16-8-1)23-19-11-3-5-13-21(19)30-26(23)28(17-9-2-10-18-28)24-20-12-4-6-14-22(20)29-25(24)27/h3-6,11-14,29-30H,1-2,7-10,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.562 g/mol  logS: -7.9252  SlogP: 7.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133136  Sterimol/B1: 2.98611  Sterimol/B2: 4.58955  Sterimol/B3: 5.00985
  Sterimol/B4: 7.16872  Sterimol/L: 14.9789 
 
 Surface and Volume Properties
  Accessible surface: 614.182  Positive charged surface: 396.182  Negative charged surface: 210.534  Volume: 397.5
  Hydrophobic surface: 600.294  Hydrophilic surface: 13.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.