MMsINC Database Search


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MMsINC code: MMs00428706

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂+

SMILES:

Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C22H23ClN2O2/c1-16(19-8-4-3-5-9-19)25-14-18-11-20(23)22(21(12-18)26-2)27-15-17-7-6-10-24-13-17/h3-13,16,25H,14-15H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8535 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -4.54091	SlogP: 4.7755	Reactive groups: 0

Topological Properties
Globularity: 0.067354	Sterimol/B1: 2.91873	Sterimol/B2: 3.54044	Sterimol/B3: 5.36566
Sterimol/B4: 6.97169	Sterimol/L: 19.2791

Surface and Volume Properties
Accessible surface: 685.138	Positive charged surface: 444.436	Negative charged surface: 240.701	Volume: 384.5
Hydrophobic surface: 620.903	Hydrophilic surface: 64.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00428705
ASINEX-ZINC04999715