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ASINEX-ZINC04850375

 MMsINC code: MMs00381726
Type: Ionized
Formula: C24H33N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccccc1)c1nnnn1C(CC)(C)C)Cc1ccccc1
InChI:   InChI=1/C24H32N6/c1-4-24(2,3)30-23(25-26-27-30)22(21-13-9-6-10-14-21)29-17-15-28(16-18-29)19-20-11-7-5-8-12-20/h5-14,22H,4,15-19H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.57 g/mol  logS: -3.67428  SlogP: 2.9817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10719  Sterimol/B1: 2.71372  Sterimol/B2: 4.17503  Sterimol/B3: 5.08811
  Sterimol/B4: 8.98156  Sterimol/L: 19.145 
 
 Surface and Volume Properties
  Accessible surface: 702.925  Positive charged surface: 455.604  Negative charged surface: 212.357  Volume: 428
  Hydrophobic surface: 614.601  Hydrophilic surface: 88.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00381724
ASINEX-ZINC04850375