MMsINC Database Search


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MMsINC code: MMs00063570

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cccc(C)c1NC(=O)C1CC(=O)N(C1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.517 kcal/mol

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

Topological Properties
Globularity: 0.12675	Sterimol/B1: 2.69538	Sterimol/B2: 3.03451	Sterimol/B3: 5.21093
Sterimol/B4: 6.68287	Sterimol/L: 15.2055

Surface and Volume Properties
Accessible surface: 543.645	Positive charged surface: 294.856	Negative charged surface: 248.789	Volume: 305.875
Hydrophobic surface: 487.299	Hydrophilic surface: 56.346

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.