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ASINEX-ZINC04177786

 MMsINC code: MMs00315389
Type: Neutral
Formula: C21H31N3O4
SMILES:   O(CC(O)CN1CCN(CC1)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C21H31N3O4/c1-5-27-21(26)20-15(2)23(4)19-7-6-17(12-18(19)20)28-14-16(25)13-24-10-8-22(3)9-11-24/h6-7,12,16,25H,5,8-11,13-14H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -2.38358  SlogP: 2.00972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025366  Sterimol/B1: 2.46421  Sterimol/B2: 2.53586  Sterimol/B3: 4.53618
  Sterimol/B4: 10.2718  Sterimol/L: 20.3046 
 
 Surface and Volume Properties
  Accessible surface: 724.768  Positive charged surface: 559.421  Negative charged surface: 160.339  Volume: 391.625
  Hydrophobic surface: 613.788  Hydrophilic surface: 110.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00315390
ASINEX-ZINC04177786