MMsINC Database Search


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MMsINC code: MMs03603764

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₂O+

SMILES:

Clc1ccc(cc1)C[n+]1c2c([nH]c1COc1ccc(Cl)cc1)cccc2

InChI:

InChI=1/C21H16Cl2N2O/c22-16-7-5-15(6-8-16)13-25-20-4-2-1-3-19(20)24-21(25)14-26-18-11-9-17(23)10-12-18/h1-12H,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7084 kcal/mol

Physical Properties
Molecular Weight: 384.286 g/mol	logS: -6.56078	SlogP: 5.9223	Reactive groups: 0

Topological Properties
Globularity: 0.0744177	Sterimol/B1: 2.41753	Sterimol/B2: 3.83274	Sterimol/B3: 4.19584
Sterimol/B4: 10.6581	Sterimol/L: 16.8762

Surface and Volume Properties
Accessible surface: 628.611	Positive charged surface: 288.859	Negative charged surface: 339.752	Volume: 351.375
Hydrophobic surface: 567.798	Hydrophilic surface: 60.813

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.