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ASINEX-ZINC04371078

 MMsINC code: MMs00327804
Type: Neutral
Formula: C22H29N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N1CCCCC1)N(C)C(=O)NC2=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(25(3)22(30)24-20(18)29)23-21(27)26-9-5-4-6-10-26/h7-8,11,16,28H,4-6,9-10,12-13H2,1-3H3,(H,24,29,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -4.66764  SlogP: 2.49614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762817  Sterimol/B1: 3.1561  Sterimol/B2: 5.10398  Sterimol/B3: 6.16542
  Sterimol/B4: 7.09707  Sterimol/L: 18.682 
 
 Surface and Volume Properties
  Accessible surface: 716.996  Positive charged surface: 514.638  Negative charged surface: 202.358  Volume: 407.75
  Hydrophobic surface: 547.057  Hydrophilic surface: 169.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.