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PUBCHEM-ZINC03015337

 MMsINC code: MMs02979996
Type: Neutral
Formula: C22H27N3O4
SMILES:   O1CCCC1CNC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C22H27N3O4/c26-20(24-10-4-1-5-11-24)15-25-14-18(17-8-2-3-9-19(17)25)21(27)22(28)23-13-16-7-6-12-29-16/h2-3,8-9,14,16H,1,4-7,10-13,15H2,(H,23,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.56202  SlogP: 2.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468188  Sterimol/B1: 2.50659  Sterimol/B2: 3.41199  Sterimol/B3: 3.93048
  Sterimol/B4: 11.0568  Sterimol/L: 18.6567 
 
 Surface and Volume Properties
  Accessible surface: 698.093  Positive charged surface: 493.717  Negative charged surface: 198.533  Volume: 384.125
  Hydrophobic surface: 584.432  Hydrophilic surface: 113.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.