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NCID-ZINC05202722

 MMsINC code: MMs02448240
Type: Neutral
Formula: C28H46N4O
SMILES:   O=C(NCC(CCCN(C)C)(CCCN(C)C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C28H46N4O/c1-7-32(8-2)22-27(33)29-23-28(18-12-20-30(3)4,19-13-21-31(5)6)26-17-11-15-24-14-9-10-16-25(24)26/h9-11,14-17H,7-8,12-13,18-23H2,1-6H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.703 g/mol  logS: -4.37465  SlogP: 4.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13334  Sterimol/B1: 4.71101  Sterimol/B2: 5.1535  Sterimol/B3: 6.26533
  Sterimol/B4: 9.70418  Sterimol/L: 18.3009 
 
 Surface and Volume Properties
  Accessible surface: 831.328  Positive charged surface: 657.279  Negative charged surface: 169.079  Volume: 499.75
  Hydrophobic surface: 755.391  Hydrophilic surface: 75.937
 
 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: 0
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Ions/Tautomers related molecules


MMs02448241
NCID-ZINC05202722