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PUBCHEM-ZINC06511241

MMsINC code: MMs03776373

Type: Ionized
Formula: C32H43N4O3+
SMILES:   Oc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CCC[NH+](CC)CC)C(=
O)NC1CCCCC1
InChI:   InChI=1/C32H42N4O3/c1-3-35(4-2)22-11-23-36(32(39)29-21-20-28(34-29)24-12-7-5-8-13-24)30(25-16-18-27(37)19-17-25)31(38)33-26-14-9-6-10-15-26/h5,7-8,12-13,16-21,26,30,34,37H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,33,38)/p+1/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.721 g/mol  logS: -6.19569  SlogP: 4.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186389  Sterimol/B1: 3.40869  Sterimol/B2: 3.82428  Sterimol/B3: 7.19771
  Sterimol/B4: 11.6505  Sterimol/L: 20.508 
 
 Surface and Volume Properties
  Accessible surface: 910.69  Positive charged surface: 614.434  Negative charged surface: 296.256  Volume: 557.75
  Hydrophobic surface: 745.995  Hydrophilic surface: 164.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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MMs03776372
PUBCHEM-ZINC06511241