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NCID-ZINC01571019

 MMsINC code: MMs02231231
Type: Neutral
Formula: C35H38N4+2
SMILES:   [n+]1(ccc(cc1)CCc1c2c(n(c1)C)cccc2)CCC[n+]1ccc(cc1)CCc1c2c(n
(c1)C)cccc2
InChI:   InChI=1/C35H38N4/c1-36-26-30(32-8-3-5-10-34(32)36)14-12-28-16-22-38(23-17-28)20-7-21-39-24-18-29(19-25-39)13-15-31-27-37(2)35-11-6-4-9-33(31)35/h3-6,8-11,16-19,22-27H,7,12-15,20-21H2,1-2H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.717 g/mol  logS: -5.32747  SlogP: 7.15678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050787  Sterimol/B1: 2.47686  Sterimol/B2: 3.14427  Sterimol/B3: 7.24925
  Sterimol/B4: 7.61973  Sterimol/L: 26.9653 
 
 Surface and Volume Properties
  Accessible surface: 938.789  Positive charged surface: 672.441  Negative charged surface: 256.636  Volume: 551.875
  Hydrophobic surface: 844.168  Hydrophilic surface: 94.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.