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ASINEX-ZINC04847807

 MMsINC code: MMs00377990
Type: Neutral
Formula: C22H25N5O
SMILES:   Oc1ccc(cc1)C(N1CCc2c(C1)cccc2)c1nnnn1C1CCCC1
InChI:   InChI=1/C22H25N5O/c28-20-11-9-17(10-12-20)21(22-23-24-25-27(22)19-7-3-4-8-19)26-14-13-16-5-1-2-6-18(16)15-26/h1-2,5-6,9-12,19,21,28H,3-4,7-8,13-15H2/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.476 g/mol  logS: -3.24638  SlogP: 4.09887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098659  Sterimol/B1: 3.53747  Sterimol/B2: 3.61738  Sterimol/B3: 4.66652
  Sterimol/B4: 9.70605  Sterimol/L: 15.801 
 
 Surface and Volume Properties
  Accessible surface: 633.49  Positive charged surface: 386.508  Negative charged surface: 214.201  Volume: 367.875
  Hydrophobic surface: 557.509  Hydrophilic surface: 75.981
 
 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


MMs00377991
ASINEX-ZINC04847807