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MMsINC code: MMs02387096

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₂+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCC[NH2+]CC(O)(C)C)c2cc1

InChI:

InChI=1/C20H24ClN3O2/c1-20(2,25)12-22-8-9-23-19-15-6-4-13(21)10-18(15)24-17-7-5-14(26-3)11-16(17)19/h4-7,10-11,22,25H,8-9,12H2,1-3H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.053 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -4.59566	SlogP: 2.7962	Reactive groups: 0

Topological Properties
Globularity: 0.0523433	Sterimol/B1: 2.13401	Sterimol/B2: 4.86474	Sterimol/B3: 6.38769
Sterimol/B4: 9.34044	Sterimol/L: 16.2409

Surface and Volume Properties
Accessible surface: 671.239	Positive charged surface: 440.73	Negative charged surface: 219.701	Volume: 366.875
Hydrophobic surface: 526.011	Hydrophilic surface: 145.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02387095
NCID-ZINC04428888