MMsINC Database Search


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MMsINC code: MMs00334405

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₂O₂+

SMILES:

Clc1cccc(Cl)c1COc1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C21H20Cl2N2O2/c1-26-21-11-16(13-25-12-15-7-9-24-10-8-15)5-6-20(21)27-14-17-18(22)3-2-4-19(17)23/h2-11,25H,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6938 kcal/mol

Physical Properties
Molecular Weight: 404.317 g/mol	logS: -4.94799	SlogP: 5.0388	Reactive groups: 0

Topological Properties
Globularity: 0.084885	Sterimol/B1: 2.28221	Sterimol/B2: 4.23665	Sterimol/B3: 5.05303
Sterimol/B4: 7.25029	Sterimol/L: 19.4233

Surface and Volume Properties
Accessible surface: 697.539	Positive charged surface: 434.838	Negative charged surface: 262.702	Volume: 377.125
Hydrophobic surface: 639.952	Hydrophilic surface: 57.587

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00334404
ASINEX-ZINC04413626