MMsINC Database Search


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MMsINC code: MMs02972350

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1C)C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H18Cl2N2O2/c1-13-12-22(18(24)14-2-6-16(20)7-3-14)10-11-23(13)19(25)15-4-8-17(21)9-5-15/h2-9,13H,10-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.378 kcal/mol

Physical Properties
Molecular Weight: 377.271 g/mol	logS: -5.20413	SlogP: 3.9801	Reactive groups: 0

Topological Properties
Globularity: 0.0608368	Sterimol/B1: 1.969	Sterimol/B2: 2.33244	Sterimol/B3: 4.21354
Sterimol/B4: 6.97425	Sterimol/L: 19.1193

Surface and Volume Properties
Accessible surface: 595.847	Positive charged surface: 289.792	Negative charged surface: 306.055	Volume: 334.5
Hydrophobic surface: 525.005	Hydrophilic surface: 70.842

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

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Ions/Tautomers related molecules: no related molecules available.