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ASINEX-ZINC01348669

 MMsINC code: MMs00242372
Type: Ionized
Formula: C25H32FN6O+
SMILES:   Fc1ccc(cc1)C(N1CC[NH+](CC1)C1CCCC1)c1nnnn1Cc1ccc(OC)cc1
InChI:   InChI=1/C25H31FN6O/c1-33-23-12-6-19(7-13-23)18-32-25(27-28-29-32)24(20-8-10-21(26)11-9-20)31-16-14-30(15-17-31)22-4-2-3-5-22/h6-13,22,24H,2-5,14-18H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.57 g/mol  logS: -3.79216  SlogP: 2.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14093  Sterimol/B1: 2.33265  Sterimol/B2: 3.58644  Sterimol/B3: 5.74166
  Sterimol/B4: 14.7713  Sterimol/L: 15.2491 
 
 Surface and Volume Properties
  Accessible surface: 738.209  Positive charged surface: 501.748  Negative charged surface: 204.037  Volume: 446.625
  Hydrophobic surface: 674.743  Hydrophilic surface: 63.466
 
 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: 0
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Parent related molecule:


MMs00242371
ASINEX-ZINC01348669