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ASINEX-ZINC04371137

 MMsINC code: MMs00327825
Type: Neutral
Formula: C22H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCCC1)N(C)C(=O)N(C)C2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H29N5O4/c1-14-7-8-17(11-15(14)2)31-13-16(28)12-27-18-19(23-21(27)26-9-5-6-10-26)24(3)22(30)25(4)20(18)29/h7-8,11,16,28H,5-6,9-10,12-13H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -4.35988  SlogP: 2.44824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671962  Sterimol/B1: 3.08238  Sterimol/B2: 5.18658  Sterimol/B3: 6.50058
  Sterimol/B4: 6.95216  Sterimol/L: 18.8712 
 
 Surface and Volume Properties
  Accessible surface: 718.702  Positive charged surface: 535.158  Negative charged surface: 183.544  Volume: 407.25
  Hydrophobic surface: 592.344  Hydrophilic surface: 126.358
 
 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: no related molecules available.