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ENAMINE-ZINC05935361

 MMsINC code: MMs01645598
Type: Ionized
Formula: C25H26N5O+
SMILES:   O1CC[NH+](CC1CNc1nc(nc2c1cccc2)-c1cccnc1)Cc1ccccc1
InChI:   InChI=1/C25H25N5O/c1-2-7-19(8-3-1)17-30-13-14-31-21(18-30)16-27-25-22-10-4-5-11-23(22)28-24(29-25)20-9-6-12-26-15-20/h1-12,15,21H,13-14,16-18H2,(H,27,28,29)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.517 g/mol  logS: -5.60254  SlogP: 2.854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424577  Sterimol/B1: 3.43836  Sterimol/B2: 4.92099  Sterimol/B3: 6.64626
  Sterimol/B4: 6.88517  Sterimol/L: 20.5837 
 
 Surface and Volume Properties
  Accessible surface: 730.542  Positive charged surface: 501.993  Negative charged surface: 218.312  Volume: 416.25
  Hydrophobic surface: 647.045  Hydrophilic surface: 83.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01645597
ENAMINE-ZINC05935361