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ASINEX-ZINC04855649

 MMsINC code: MMs00384480
Type: Ionized
Formula: C22H29N6O2+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCN(CC1)c1ccccc1)c1nnnn1CCOC
InChI:   InChI=1/C22H28N6O2/c1-29-17-16-28-22(23-24-25-28)21(18-8-10-20(30-2)11-9-18)27-14-12-26(13-15-27)19-6-4-3-5-7-19/h3-11,21H,12-17H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -2.73986  SlogP: 1.1845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133486  Sterimol/B1: 2.28119  Sterimol/B2: 2.67138  Sterimol/B3: 6.94987
  Sterimol/B4: 12.5637  Sterimol/L: 17.1138 
 
 Surface and Volume Properties
  Accessible surface: 714.41  Positive charged surface: 504.132  Negative charged surface: 177.673  Volume: 410.25
  Hydrophobic surface: 639.991  Hydrophilic surface: 74.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00384479
ASINEX-ZINC04855649