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PUBCHEM-ZINC03738177

 MMsINC code: MMs03065187
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCN(CC)CC)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C25H33N3O3/c1-5-28(6-2)13-14-31-22-10-7-17(15-23(22)30-4)24-25-19(11-12-26-24)20-16-18(29-3)8-9-21(20)27-25/h7-10,15-16,24,26-27H,5-6,11-14H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.22342  SlogP: 4.23627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115717  Sterimol/B1: 2.23599  Sterimol/B2: 4.09528  Sterimol/B3: 7.67324
  Sterimol/B4: 7.8175  Sterimol/L: 18.9191 
 
 Surface and Volume Properties
  Accessible surface: 755.828  Positive charged surface: 597.593  Negative charged surface: 152.646  Volume: 430.625
  Hydrophobic surface: 658.669  Hydrophilic surface: 97.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065188
PUBCHEM-ZINC03738177