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MMsINC code: MMs02269209

Type: Ionized
Formula: C₂₀H₂₁ClN₃O+

SMILES:

Clc1cc2nccc(Nc3cc(C[NH2+]C(C=C)C)c(O)cc3)c2cc1

InChI:

InChI=1/C20H20ClN3O/c1-3-13(2)23-12-14-10-16(5-7-20(14)25)24-18-8-9-22-19-11-15(21)4-6-17(18)19/h3-11,13,23,25H,1,12H2,2H3,(H,22,24)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7053 kcal/mol

Physical Properties
Molecular Weight: 354.861 g/mol	logS: -4.50563	SlogP: 4.2417	Reactive groups: 0

Topological Properties
Globularity: 0.0340935	Sterimol/B1: 2.56263	Sterimol/B2: 2.6061	Sterimol/B3: 3.69956
Sterimol/B4: 6.86513	Sterimol/L: 19.9954

Surface and Volume Properties
Accessible surface: 639.613	Positive charged surface: 382.134	Negative charged surface: 253.035	Volume: 346.625
Hydrophobic surface: 501.139	Hydrophilic surface: 138.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02269208
NCID-ZINC01621259