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ASINEX-ZINC04856406

 MMsINC code: MMs00385151
Type: Ionized
Formula: C25H28N7+
SMILES:   [NH+]1(CCN(CC1)C(c1ccccc1)c1nnnn1Cc1ccccc1)Cc1ccncc1
InChI:   InChI=1/C25H27N7/c1-3-7-21(8-4-1)20-32-25(27-28-29-32)24(23-9-5-2-6-10-23)31-17-15-30(16-18-31)19-22-11-13-26-14-12-22/h1-14,24H,15-20H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.548 g/mol  logS: -3.00064  SlogP: 2.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171307  Sterimol/B1: 2.41974  Sterimol/B2: 3.3002  Sterimol/B3: 6.69072
  Sterimol/B4: 10.8464  Sterimol/L: 15.5517 
 
 Surface and Volume Properties
  Accessible surface: 709.647  Positive charged surface: 464.24  Negative charged surface: 212.262  Volume: 431.5
  Hydrophobic surface: 629.915  Hydrophilic surface: 79.732
 
 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:


MMs00385149
ASINEX-ZINC04856406