MMsINC Database Search


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MMsINC code: MMs00361931

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cccc(NC(=O)C2CC(=O)N(C2)c2ccccc2)c1C

InChI:

InChI=1/C18H17ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/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)=76.8659 kcal/mol

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

Topological Properties
Globularity: 0.076867	Sterimol/B1: 3.27386	Sterimol/B2: 3.42624	Sterimol/B3: 4.2091
Sterimol/B4: 6.49299	Sterimol/L: 17.162

Surface and Volume Properties
Accessible surface: 560.109	Positive charged surface: 297.854	Negative charged surface: 262.255	Volume: 306.75
Hydrophobic surface: 504.469	Hydrophilic surface: 55.64

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.