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ENAMINE-ZINC03274923

 MMsINC code: MMs01344737
Type: Neutral
Formula: C28H36N2O3
SMILES:   O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)N(C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C28H36N2O3/c31-26(30(20-11-3-1-4-12-20)21-13-5-2-6-14-21)19-33-28(32)27-22-15-7-9-17-24(22)29-25-18-10-8-16-23(25)27/h7,9,15,17,20-21H,1-6,8,10-14,16,18-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.607 g/mol  logS: -6.45282  SlogP: 5.76434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239106  Sterimol/B1: 2.87795  Sterimol/B2: 4.49242  Sterimol/B3: 7.76486
  Sterimol/B4: 8.70837  Sterimol/L: 15.9796 
 
 Surface and Volume Properties
  Accessible surface: 742.396  Positive charged surface: 518.84  Negative charged surface: 218.433  Volume: 451.875
  Hydrophobic surface: 685.324  Hydrophilic surface: 57.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.