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NCID-ZINC05202469

 MMsINC code: MMs02448032
Type: Neutral
Formula: C26H39N3O
SMILES:   O=C(NCC(CCN1CCCCC1)(C)c1c2c(ccc1)cccc2)CN(CC)CC
InChI:   InChI=1/C26H39N3O/c1-4-28(5-2)20-25(30)27-21-26(3,16-19-29-17-9-6-10-18-29)24-15-11-13-22-12-7-8-14-23(22)24/h7-8,11-15H,4-6,9-10,16-21H2,1-3H3,(H,27,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.618 g/mol  logS: -4.95281  SlogP: 4.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130523  Sterimol/B1: 2.31571  Sterimol/B2: 5.12709  Sterimol/B3: 5.39126
  Sterimol/B4: 8.89614  Sterimol/L: 18.4823 
 
 Surface and Volume Properties
  Accessible surface: 744.277  Positive charged surface: 543.831  Negative charged surface: 196.06  Volume: 441.625
  Hydrophobic surface: 657.777  Hydrophilic surface: 86.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02448033
NCID-ZINC05202469