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CHEMBRIDGE-ZINC00716201

 MMsINC code: MMs00641862
Type: Tautomer
Formula: C25H28N4+2
SMILES:   [nH+]1c2n(cc1-c1c3c(ccc1)cccc3)-c1c(N2CC[NH+](CC)CC)cccc1
InChI:   InChI=1/C25H26N4/c1-3-27(4-2)16-17-28-23-14-7-8-15-24(23)29-18-22(26-25(28)29)21-13-9-11-19-10-5-6-12-20(19)21/h5-15,18H,3-4,16-17H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.527 g/mol  logS: -7.19107  SlogP: 3.4878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108995  Sterimol/B1: 3.77652  Sterimol/B2: 5.25701  Sterimol/B3: 5.4271
  Sterimol/B4: 8.42891  Sterimol/L: 16.2516 
 
 Surface and Volume Properties
  Accessible surface: 690.091  Positive charged surface: 458.324  Negative charged surface: 222.888  Volume: 406
  Hydrophobic surface: 573.009  Hydrophilic surface: 117.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs00641861
CHEMBRIDGE-ZINC00716201