MMsINC Database Search


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MMsINC code: MMs00556430

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(N2C(=O)C(NCCc3ccc(Cl)cc3)CC2=O)ccc1C

InChI:

InChI=1/C19H18Cl2N2O2/c1-12-2-7-15(10-16(12)21)23-18(24)11-17(19(23)25)22-9-8-13-3-5-14(20)6-4-13/h2-7,10,17,22H,8-9,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3178 kcal/mol

Physical Properties
Molecular Weight: 377.271 g/mol	logS: -5.12441	SlogP: 3.76599	Reactive groups: 0

Topological Properties
Globularity: 0.0432109	Sterimol/B1: 2.90568	Sterimol/B2: 3.40315	Sterimol/B3: 4.08181
Sterimol/B4: 7.31427	Sterimol/L: 19.0953

Surface and Volume Properties
Accessible surface: 637.578	Positive charged surface: 307.208	Negative charged surface: 330.37	Volume: 340.75
Hydrophobic surface: 555.796	Hydrophilic surface: 81.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.