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ASINEX-ZINC01330600

 MMsINC code: MMs00237339
Type: Neutral
Formula: C23H30N5+
SMILES:   [NH+]1(CCC(CC1)C)C(c1ccc(cc1)C)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H29N5/c1-18-8-10-21(11-9-18)22(27-15-12-19(2)13-16-27)23-24-25-26-28(23)17-14-20-6-4-3-5-7-20/h3-11,19,22H,12-17H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.528 g/mol  logS: -4.24891  SlogP: 2.99029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132969  Sterimol/B1: 2.20204  Sterimol/B2: 4.4067  Sterimol/B3: 4.79336
  Sterimol/B4: 9.30866  Sterimol/L: 16.6926 
 
 Surface and Volume Properties
  Accessible surface: 649.292  Positive charged surface: 419.287  Negative charged surface: 196.39  Volume: 397.5
  Hydrophobic surface: 584.458  Hydrophilic surface: 64.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00237340
ASINEX-ZINC01330600