MMsINC Database Search


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MMsINC code: MMs00805685

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)Nc2ccccc2C)ccc1

InChI:

InChI=1/C18H17ClN2O2/c1-12-5-2-3-8-16(12)20-18(23)13-9-17(22)21(11-13)15-7-4-6-14(19)10-15/h2-8,10,13H,9,11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.378 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.15941	SlogP: 3.64002	Reactive groups: 0

Topological Properties
Globularity: 0.105995	Sterimol/B1: 2.97702	Sterimol/B2: 4.25757	Sterimol/B3: 4.81248
Sterimol/B4: 6.7274	Sterimol/L: 15.5401

Surface and Volume Properties
Accessible surface: 562.899	Positive charged surface: 293.212	Negative charged surface: 269.687	Volume: 304.75
Hydrophobic surface: 504.268	Hydrophilic surface: 58.631

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.