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PUBCHEM-ZINC00627148

 MMsINC code: MMs02715412
Type: Neutral
Formula: C20H27N3O3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C20H27N3O3/c1-2-22-11-13-23(14-12-22)16-9-7-15(8-10-16)21-19(24)17-5-3-4-6-18(17)20(25)26/h3-4,7-10,17-18H,2,5-6,11-14H2,1H3,(H,21,24)(H,25,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -1.81562  SlogP: 2.434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032557  Sterimol/B1: 3.0422  Sterimol/B2: 3.64168  Sterimol/B3: 3.76634
  Sterimol/B4: 5.6031  Sterimol/L: 20.173 
 
 Surface and Volume Properties
  Accessible surface: 629.911  Positive charged surface: 459.206  Negative charged surface: 170.705  Volume: 348.375
  Hydrophobic surface: 460.952  Hydrophilic surface: 168.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.