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CHEMDIV-ZINC04123468

 MMsINC code: MMs00928130
Type: Neutral
Formula: C21H28N4+2
SMILES:   [NH+]1(CC[NH+](CC1)CC)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C21H26N4/c1-3-24-12-14-25(15-13-24)21(19-10-6-7-11-22-19)20-16(2)23-18-9-5-4-8-17(18)20/h4-11,21,23H,3,12-15H2,1-2H3/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.483 g/mol  logS: -2.84746  SlogP: 0.85952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28134  Sterimol/B1: 4.53954  Sterimol/B2: 5.29476  Sterimol/B3: 5.33602
  Sterimol/B4: 6.92201  Sterimol/L: 14.579 
 
 Surface and Volume Properties
  Accessible surface: 609.729  Positive charged surface: 444.079  Negative charged surface: 164.624  Volume: 361.25
  Hydrophobic surface: 529.045  Hydrophilic surface: 80.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00928131
CHEMDIV-ZINC04123468