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IBS-ZINC02377633

 MMsINC code: MMs01847485
Type: Neutral
Formula: C24H32N5O+
SMILES:   O1CCN(CC1)CCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1CCCCC
InChI:   InChI=1/C24H31N5O/c1-3-4-5-8-19-18(2)20(17-25)24-27-21-9-6-7-10-22(21)29(24)23(19)26-11-12-28-13-15-30-16-14-28/h6-7,9-10H,3-5,8,11-16H2,1-2H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -6.74167  SlogP: 3.56347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203089  Sterimol/B1: 3.70898  Sterimol/B2: 5.30189  Sterimol/B3: 6.54387
  Sterimol/B4: 8.49075  Sterimol/L: 15.9104 
 
 Surface and Volume Properties
  Accessible surface: 708.572  Positive charged surface: 514.708  Negative charged surface: 193.864  Volume: 416.125
  Hydrophobic surface: 548.917  Hydrophilic surface: 159.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01847486
IBS-ZINC02377633