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ENAMINE-ZINC03194387

 MMsINC code: MMs01302415
Type: Neutral
Formula: C25H25N6+
SMILES:   [nH+]1ccccc1N1CCN(\N=C\c2cn(nc2-c2ccccc2)-c2ccccc2)CC1
InChI:   InChI=1/C25H24N6/c1-3-9-21(10-4-1)25-22(20-31(28-25)23-11-5-2-6-12-23)19-27-30-17-15-29(16-18-30)24-13-7-8-14-26-24/h1-14,19-20H,15-18H2/p+1/b27-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.517 g/mol  logS: -4.70704  SlogP: 3.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509542  Sterimol/B1: 2.46888  Sterimol/B2: 3.98896  Sterimol/B3: 4.16109
  Sterimol/B4: 10.0013  Sterimol/L: 21.662 
 
 Surface and Volume Properties
  Accessible surface: 738.373  Positive charged surface: 486.465  Negative charged surface: 251.908  Volume: 415.375
  Hydrophobic surface: 644.585  Hydrophilic surface: 93.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01302416
ENAMINE-ZINC03194387