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CHEMDIV-ZINC02478055

 MMsINC code: MMs00879916
Type: Neutral
Formula: C21H29N4+
SMILES:   [nH+]1c2c(n(C(C)C)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C21H28N4/c1-5-24(6-2)18-13-11-17(12-14-18)15-22-21-23-19-9-7-8-10-20(19)25(21)16(3)4/h7-14,16H,5-6,15H2,1-4H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.491 g/mol  logS: -5.07655  SlogP: 4.8565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748333  Sterimol/B1: 2.47029  Sterimol/B2: 3.38434  Sterimol/B3: 5.57478
  Sterimol/B4: 6.60412  Sterimol/L: 18.2342 
 
 Surface and Volume Properties
  Accessible surface: 658.064  Positive charged surface: 459.867  Negative charged surface: 198.198  Volume: 368.125
  Hydrophobic surface: 528.964  Hydrophilic surface: 129.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00879917
CHEMDIV-ZINC02478055