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CHEMBRIDGE-ZINC00754598

MMsINC code: MMs00643517

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8055 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: 0.157168	Sterimol/B1: 2.51854	Sterimol/B2: 4.24595	Sterimol/B3: 6.53185
Sterimol/B4: 9.3327	Sterimol/L: 15.5637

Surface and Volume Properties
Accessible surface: 681.389	Positive charged surface: 441.389	Negative charged surface: 234.037	Volume: 387.375
Hydrophobic surface: 590.222	Hydrophilic surface: 91.167

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:

MMs00643516
CHEMBRIDGE-ZINC00754598