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IBS-ZINC02219100

 MMsINC code: MMs01806588
Type: Ionized
Formula: C24H35N2O2+
SMILES:   O1CCC(CC1(C)C)(\C=N\CCC(c1ccccc1)c1occc1)C[NH+](C)C
InChI:   InChI=1/C24H34N2O2/c1-23(2)17-24(13-16-28-23,19-26(3)4)18-25-14-12-21(22-11-8-15-27-22)20-9-6-5-7-10-20/h5-11,15,18,21H,12-14,16-17,19H2,1-4H3/p+1/b25-18-/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.90851e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.556 g/mol  logS: -3.99701  SlogP: 3.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169349  Sterimol/B1: 2.9195  Sterimol/B2: 4.35315  Sterimol/B3: 4.83173
  Sterimol/B4: 8.55576  Sterimol/L: 16.3277 
 
 Surface and Volume Properties
  Accessible surface: 671.4  Positive charged surface: 488.274  Negative charged surface: 183.126  Volume: 419
  Hydrophobic surface: 578.826  Hydrophilic surface: 92.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01806587
IBS-ZINC02219100