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NCID-ZINC05202653

 MMsINC code: MMs02448190
Type: Neutral
Formula: C28H43N3O2
SMILES:   O1CCN(CC1)CCC(CC(C)C)(CNC(=O)CN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H43N3O2/c1-5-30(6-2)21-27(32)29-22-28(20-23(3)4,14-15-31-16-18-33-19-17-31)26-13-9-11-24-10-7-8-12-25(24)26/h7-13,23H,5-6,14-22H2,1-4H3,(H,29,32)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=455.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.671 g/mol  logS: -6.0358  SlogP: 4.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168974  Sterimol/B1: 2.55356  Sterimol/B2: 4.37547  Sterimol/B3: 7.30338
  Sterimol/B4: 7.5769  Sterimol/L: 18.3255 
 
 Surface and Volume Properties
  Accessible surface: 738.801  Positive charged surface: 558.015  Negative charged surface: 175.381  Volume: 473
  Hydrophobic surface: 635.673  Hydrophilic surface: 103.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02448191
NCID-ZINC05202653