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IBS-ZINC06760075

 MMsINC code: MMs01970494
Type: Neutral
Formula: C24H27N6+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2ncc(c2N=C(C=1)C(C)C)-c1ccccc1
InChI:   InChI=1/C24H26N6/c1-18(2)21-16-23(29-14-12-28(13-15-29)22-10-6-7-11-25-22)30-24(27-21)20(17-26-30)19-8-4-3-5-9-19/h3-11,16-18H,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.522 g/mol  logS: -4.89249  SlogP: 3.7269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634066  Sterimol/B1: 2.36222  Sterimol/B2: 2.57023  Sterimol/B3: 4.96522
  Sterimol/B4: 10.1332  Sterimol/L: 19.7623 
 
 Surface and Volume Properties
  Accessible surface: 704.863  Positive charged surface: 510.543  Negative charged surface: 194.32  Volume: 408.75
  Hydrophobic surface: 596.273  Hydrophilic surface: 108.59
 
 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


MMs01970495
IBS-ZINC06760075