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PUBCHEM-ZINC02667839

 MMsINC code: MMs02908683
Type: Ionized
Formula: C32H45N4O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C([NH+]1CCN(CC1)c1ncccc1)c1ccc(N(C)C)cc1
)C(C)(C)C
InChI:   InChI=1/C32H44N4O/c1-31(2,3)26-21-24(22-27(30(26)37)32(4,5)6)29(23-12-14-25(15-13-23)34(7)8)36-19-17-35(18-20-36)28-11-9-10-16-33-28/h9-16,21-22,29,37H,17-20H2,1-8H3/p+1/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.739 g/mol  logS: -6.90127  SlogP: 5.0382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323609  Sterimol/B1: 2.2993  Sterimol/B2: 4.02844  Sterimol/B3: 9.91348
  Sterimol/B4: 11.6479  Sterimol/L: 16.7783 
 
 Surface and Volume Properties
  Accessible surface: 869.014  Positive charged surface: 677.664  Negative charged surface: 191.351  Volume: 548.5
  Hydrophobic surface: 734.591  Hydrophilic surface: 134.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02908682
PUBCHEM-ZINC02667839