MMsINC Database Search


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MMsINC code: MMs00644784

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₂

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1C)C(=O)c1ccccc1Cl

InChI:

InChI=1/C19H18Cl2N2O2/c1-13-12-22(18(24)14-6-2-4-8-16(14)20)10-11-23(13)19(25)15-7-3-5-9-17(15)21/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)=139.819 kcal/mol

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

Topological Properties
Globularity: 0.106185	Sterimol/B1: 2.46045	Sterimol/B2: 4.00444	Sterimol/B3: 4.18768
Sterimol/B4: 8.8025	Sterimol/L: 14.4254

Surface and Volume Properties
Accessible surface: 583.365	Positive charged surface: 299.016	Negative charged surface: 284.349	Volume: 335.125
Hydrophobic surface: 527.193	Hydrophilic surface: 56.172

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.