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IBS-ZINC00529392

 MMsINC code: MMs01747209
Type: Neutral
Formula: C21H25N4+
SMILES:   [nH+]1c2c(n(CC)c1C=C1N(c3c(N1CC)cccc3)CC)cccc2
InChI:   InChI=1/C21H24N4/c1-4-23-17-12-8-7-11-16(17)22-20(23)15-21-24(5-2)18-13-9-10-14-19(18)25(21)6-3/h7-15H,4-6H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.459 g/mol  logS: -4.88654  SlogP: 4.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150853  Sterimol/B1: 2.20672  Sterimol/B2: 3.85545  Sterimol/B3: 6.25458
  Sterimol/B4: 6.68731  Sterimol/L: 16.0264 
 
 Surface and Volume Properties
  Accessible surface: 589.212  Positive charged surface: 399.197  Negative charged surface: 190.015  Volume: 353
  Hydrophobic surface: 482.706  Hydrophilic surface: 106.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01747210
IBS-ZINC00529392