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PUBCHEM-ZINC05807606

 MMsINC code: MMs03393783
Type: Neutral
Formula: C25H36N2O3
SMILES:   O(C)c1cc2CCC3C4CC(=O)N(CCN(CC)CC)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C25H36N2O3/c1-5-26(6-2)13-14-27-23(28)16-22-21-9-7-17-15-18(30-4)8-10-19(17)20(21)11-12-25(22,3)24(27)29/h8,10,15,20-22H,5-7,9,11-14,16H2,1-4H3/t20-,21+,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.574 g/mol  logS: -4.99799  SlogP: 3.85817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189843  Sterimol/B1: 2.59314  Sterimol/B2: 5.63067  Sterimol/B3: 6.45357
  Sterimol/B4: 7.42242  Sterimol/L: 15.201 
 
 Surface and Volume Properties
  Accessible surface: 683.355  Positive charged surface: 499.046  Negative charged surface: 184.309  Volume: 416.625
  Hydrophobic surface: 565.217  Hydrophilic surface: 118.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03393784
PUBCHEM-ZINC05807606