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PUBCHEM-ZINC03678830

 MMsINC code: MMs03040264
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(CCN(CC)CC)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C25H31N3O3/c1-4-28(5-2)13-14-31-18-10-8-9-17(15-18)23-24-20(16-22(27-23)25(29)30-3)19-11-6-7-12-21(19)26-24/h6-12,15,22-23,26-27H,4-5,13-14,16H2,1-3H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.53083  SlogP: 3.76067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766078  Sterimol/B1: 4.40737  Sterimol/B2: 5.76962  Sterimol/B3: 6.51999
  Sterimol/B4: 7.91145  Sterimol/L: 18.0573 
 
 Surface and Volume Properties
  Accessible surface: 752.022  Positive charged surface: 527.173  Negative charged surface: 220.168  Volume: 423.75
  Hydrophobic surface: 642.808  Hydrophilic surface: 109.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03040265
PUBCHEM-ZINC03678830