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ASINEX-ZINC04217824

 MMsINC code: MMs00318756
Type: Neutral
Formula: C22H29N5O
SMILES:   O1CC(=Cc2c1cccc2)C(N1CCCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C22H29N5O/c1-3-10-19(11-4-1)27-22(23-24-25-27)21(26-13-7-2-8-14-26)18-15-17-9-5-6-12-20(17)28-16-18/h5-6,9,12,15,19,21H,1-4,7-8,10-11,13-14,16H2/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -3.64056  SlogP: 4.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186337  Sterimol/B1: 2.16155  Sterimol/B2: 2.5892  Sterimol/B3: 6.43548
  Sterimol/B4: 11.1041  Sterimol/L: 14.123 
 
 Surface and Volume Properties
  Accessible surface: 640.404  Positive charged surface: 430.261  Negative charged surface: 176.316  Volume: 380.75
  Hydrophobic surface: 595.62  Hydrophilic surface: 44.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00318757
ASINEX-ZINC04217824