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ENAMINE-ZINC06648219

 MMsINC code: MMs01689899
Type: Ionized
Formula: C26H26N5O+
SMILES:   O=C(Nc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C26H25N5O/c32-26(25-18-27-23-8-4-5-9-24(23)29-25)28-21-10-12-22(13-11-21)31-16-14-30(15-17-31)19-20-6-2-1-3-7-20/h1-13,18H,14-17,19H2,(H,28,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.528 g/mol  logS: -4.52464  SlogP: 3.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173971  Sterimol/B1: 2.5664  Sterimol/B2: 3.46597  Sterimol/B3: 4.45116
  Sterimol/B4: 6.43991  Sterimol/L: 23.5576 
 
 Surface and Volume Properties
  Accessible surface: 744.784  Positive charged surface: 490.438  Negative charged surface: 254.346  Volume: 427.25
  Hydrophobic surface: 628.335  Hydrophilic surface: 116.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01689898
ENAMINE-ZINC06648219