MMsINC Database Search


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MMsINC code: MMs00095488

Type: Ionized
Formula: C₁₈H₂₃ClN₃O₂+

SMILES:

Clc1ccc(OCC(O)C[NH+]2CCN(CC2)c2ncccc2)cc1

InChI:

InChI=1/C18H22ClN3O2/c19-15-4-6-17(7-5-15)24-14-16(23)13-21-9-11-22(12-10-21)18-3-1-2-8-20-18/h1-8,16,23H,9-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8686 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -2.76422	SlogP: 0.8798	Reactive groups: 0

Topological Properties
Globularity: 0.0343422	Sterimol/B1: 3.29301	Sterimol/B2: 3.34842	Sterimol/B3: 3.40044
Sterimol/B4: 4.25722	Sterimol/L: 21.8083

Surface and Volume Properties
Accessible surface: 627.923	Positive charged surface: 425.732	Negative charged surface: 202.191	Volume: 337.875
Hydrophobic surface: 552.336	Hydrophilic surface: 75.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00095487
ASINEX-ZINC00234882