MMsINC Database Search


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MMsINC code: MMs01846853

Type: Neutral
Formula: C₂₀H₁₇Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C1(O)[N+](=C2N(C1)C=CC=C2)Cc1ccccc1

InChI:

InChI=1/C20H17Cl2N2O/c21-16-9-10-17(18(22)12-16)20(25)14-23-11-5-4-8-19(23)24(20)13-15-6-2-1-3-7-15/h1-12,25H,13-14H2/q+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6818 kcal/mol

Physical Properties
Molecular Weight: 372.275 g/mol	logS: -5.55538	SlogP: 4.7267	Reactive groups: 0

Topological Properties
Globularity: 0.193542	Sterimol/B1: 2.95686	Sterimol/B2: 3.85127	Sterimol/B3: 3.93618
Sterimol/B4: 9.35992	Sterimol/L: 14.7893

Surface and Volume Properties
Accessible surface: 558.889	Positive charged surface: 294.986	Negative charged surface: 263.903	Volume: 335.25
Hydrophobic surface: 521.793	Hydrophilic surface: 37.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.