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PUBCHEM-ZINC05767840

 MMsINC code: MMs03380435
Type: Ionized
Formula: C28H42N2O2+2
SMILES:   OC(C[NH+]1CCC(CC1)C)c1ccc(cc1)-c1ccc(cc1)C(O)C[NH+]1CCC(CC1)
C
InChI:   InChI=1/C28H40N2O2/c1-21-11-15-29(16-12-21)19-27(31)25-7-3-23(4-8-25)24-5-9-26(10-6-24)28(32)20-30-17-13-22(2)14-18-30/h3-10,21-22,27-28,31-32H,11-20H2,1-2H3/p+2/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.656 g/mol  logS: -5.63904  SlogP: 2.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246887  Sterimol/B1: 3.09204  Sterimol/B2: 3.26073  Sterimol/B3: 4.14742
  Sterimol/B4: 4.30846  Sterimol/L: 27.1445 
 
 Surface and Volume Properties
  Accessible surface: 815.937  Positive charged surface: 630.664  Negative charged surface: 180.28  Volume: 475.375
  Hydrophobic surface: 679.096  Hydrophilic surface: 136.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03380434
PUBCHEM-ZINC05767840