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ASINEX-ZINC04861499

 MMsINC code: MMs00388175
Type: Neutral
Formula: C22H31N3O4
SMILES:   O1CCCC1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=O)N(CC)CC
InChI:   InChI=1/C22H31N3O4/c1-4-24(5-2)22(27)25(15-19-8-7-11-29-19)14-17-12-16-13-18(28-6-3)9-10-20(16)23-21(17)26/h9-10,12-13,19H,4-8,11,14-15H2,1-3H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -3.75362  SlogP: 3.3636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892222  Sterimol/B1: 2.15096  Sterimol/B2: 5.13328  Sterimol/B3: 6.20313
  Sterimol/B4: 6.33916  Sterimol/L: 18.2238 
 
 Surface and Volume Properties
  Accessible surface: 675.869  Positive charged surface: 501.006  Negative charged surface: 174.863  Volume: 397
  Hydrophobic surface: 536.381  Hydrophilic surface: 139.488
 
 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.