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IFLAB-ZINC02974786

 MMsINC code: MMs02004304
Type: Neutral
Formula: C24H27N6+
SMILES:   [NH+]1(CCN(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccc(cc2)C)CC1)C
InChI:   InChI=1/C24H26N6/c1-18-8-10-20(11-9-18)30-16-21(19-6-4-3-5-7-19)22-23(25-17-26-24(22)30)27-29-14-12-28(2)13-15-29/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.522 g/mol  logS: -6.15423  SlogP: 2.55312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474065  Sterimol/B1: 3.62684  Sterimol/B2: 3.73333  Sterimol/B3: 4.01565
  Sterimol/B4: 8.47809  Sterimol/L: 19.8367 
 
 Surface and Volume Properties
  Accessible surface: 713.613  Positive charged surface: 521.385  Negative charged surface: 188.231  Volume: 408.125
  Hydrophobic surface: 610.958  Hydrophilic surface: 102.655
 
 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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Ions/Tautomers related molecules


MMs02004305
IFLAB-ZINC02974786