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CHEMBRIDGE-ZINC00754599

 MMsINC code: MMs00643519
Type: Ionized
Formula: C23H28N3O+
SMILES:   O=C(Nc1c2c(nc(CC)c1C)cccc2)C[NH2+]C(Cc1ccccc1)C
InChI:   InChI=1/C23H27N3O/c1-4-20-17(3)23(19-12-8-9-13-21(19)25-20)26-22(27)15-24-16(2)14-18-10-6-5-7-11-18/h5-13,16,24H,4,14-15H2,1-3H3,(H,25,26,27)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.497 g/mol  logS: -4.75027  SlogP: 3.23866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563785  Sterimol/B1: 2.35214  Sterimol/B2: 2.56258  Sterimol/B3: 4.93549
  Sterimol/B4: 9.52189  Sterimol/L: 15.7898 
 
 Surface and Volume Properties
  Accessible surface: 674.101  Positive charged surface: 439.694  Negative charged surface: 229.549  Volume: 385.875
  Hydrophobic surface: 581.826  Hydrophilic surface: 92.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00643518
CHEMBRIDGE-ZINC00754599