MMsINC Database Search


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MMsINC code: MMs00637287

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C19H22Cl2N2O2/c1-4-23(5-2)16-9-7-15(8-10-16)22-19(24)13(3)25-18-11-6-14(20)12-17(18)21/h6-13H,4-5H2,1-3H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.775 kcal/mol

Physical Properties
Molecular Weight: 381.303 g/mol	logS: -5.80931	SlogP: 5.2456	Reactive groups: 0

Topological Properties
Globularity: 0.0360642	Sterimol/B1: 2.20118	Sterimol/B2: 3.3873	Sterimol/B3: 3.9597
Sterimol/B4: 7.08022	Sterimol/L: 19.8892

Surface and Volume Properties
Accessible surface: 653.838	Positive charged surface: 345.37	Negative charged surface: 308.468	Volume: 356.25
Hydrophobic surface: 535.248	Hydrophilic surface: 118.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.