MMsINC Database Search


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MMsINC code: MMs00328736

Type: Ionized
Formula: C₂₁H₂₁Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6015 kcal/mol

Physical Properties
Molecular Weight: 404.317 g/mol	logS: -5.10091	SlogP: 5.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0761455	Sterimol/B1: 2.37588	Sterimol/B2: 2.48328	Sterimol/B3: 6.26314
Sterimol/B4: 7.62215	Sterimol/L: 21.2773

Surface and Volume Properties
Accessible surface: 705.31	Positive charged surface: 423.803	Negative charged surface: 281.507	Volume: 378.75
Hydrophobic surface: 667.665	Hydrophilic surface: 37.645

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:

MMs00328735
ASINEX-ZINC04384161