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ASINEX-ZINC04847930

 MMsINC code: MMs00378272
Type: Ionized
Formula: C22H29N6O+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C([NH+]1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H28N6O/c1-17-4-8-19(9-5-17)21(27-14-12-26(2)13-15-27)22-23-24-25-28(22)16-18-6-10-20(29-3)11-7-18/h4-11,21H,12-16H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -3.01518  SlogP: 1.32002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235949  Sterimol/B1: 2.34786  Sterimol/B2: 2.87042  Sterimol/B3: 7.14699
  Sterimol/B4: 10.6225  Sterimol/L: 15.9944 
 
 Surface and Volume Properties
  Accessible surface: 674.233  Positive charged surface: 487.416  Negative charged surface: 152.248  Volume: 403.75
  Hydrophobic surface: 611.592  Hydrophilic surface: 62.641
 
 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:


MMs00378271
ASINEX-ZINC04847930