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CHEMDIV-ZINC06811661

 MMsINC code: MMs01039416
Type: Ionized
Formula: C25H36NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C25H35NO2/c1-4-28-23-14-12-22(13-15-23)25(27,18-20(2)3)24(19-26-16-8-9-17-26)21-10-6-5-7-11-21/h5-7,10-15,20,24,27H,4,8-9,16-19H2,1-3H3/p+1/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.22272  SlogP: 4.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172473  Sterimol/B1: 3.79305  Sterimol/B2: 4.69637  Sterimol/B3: 5.44355
  Sterimol/B4: 7.93244  Sterimol/L: 17.1986 
 
 Surface and Volume Properties
  Accessible surface: 684.062  Positive charged surface: 505.374  Negative charged surface: 178.688  Volume: 423.375
  Hydrophobic surface: 594.896  Hydrophilic surface: 89.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01039415
CHEMDIV-ZINC06811661