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NCID-ZINC05202732

 MMsINC code: MMs02448252
Type: Neutral
Formula: C26H42N4O
SMILES:   O=C(NCC(CCN(C)C)(CCN(C)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C26H42N4O/c1-7-30(8-2)20-25(31)27-21-26(16-18-28(3)4,17-19-29(5)6)24-15-11-13-22-12-9-10-14-23(22)24/h9-15H,7-8,16-21H2,1-6H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.649 g/mol  logS: -3.97111  SlogP: 3.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141796  Sterimol/B1: 4.31265  Sterimol/B2: 5.45299  Sterimol/B3: 5.65832
  Sterimol/B4: 8.85809  Sterimol/L: 17.5006 
 
 Surface and Volume Properties
  Accessible surface: 766.247  Positive charged surface: 605.575  Negative charged surface: 157.959  Volume: 465.5
  Hydrophobic surface: 690.674  Hydrophilic surface: 75.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02448253
NCID-ZINC05202732