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CHEMDIV-ZINC06781694

 MMsINC code: MMs01021948
Type: Neutral
Formula: C23H29N6+
SMILES:   [NH+](CCNc1nc2n(c3c(c2nn1)cccc3)Cc1ccc(cc1)C)(CC)CC
InChI:   InChI=1/C23H28N6/c1-4-28(5-2)15-14-24-23-25-22-21(26-27-23)19-8-6-7-9-20(19)29(22)16-18-12-10-17(3)11-13-18/h6-13H,4-5,14-16H2,1-3H3,(H,24,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.527 g/mol  logS: -6.21239  SlogP: 2.93922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820954  Sterimol/B1: 2.52501  Sterimol/B2: 6.31618  Sterimol/B3: 6.35943
  Sterimol/B4: 7.35877  Sterimol/L: 17.2567 
 
 Surface and Volume Properties
  Accessible surface: 723.501  Positive charged surface: 481.852  Negative charged surface: 236.277  Volume: 409.75
  Hydrophobic surface: 578.246  Hydrophilic surface: 145.255
 
 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


MMs01021949
CHEMDIV-ZINC06781694