MMsINC Database Search


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MMsINC code: MMs00846644

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2c(C)c(n(C)c2C)C(OCC)=O)c1C

InChI:

InChI=1/C18H21ClN2O3/c1-6-24-18(23)16-11(3)15(12(4)21(16)5)17(22)20-14-9-7-8-13(19)10(14)2/h7-9H,6H2,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3714 kcal/mol

Physical Properties
Molecular Weight: 348.83 g/mol	logS: -3.92258	SlogP: 4.39196	Reactive groups: 0

Topological Properties
Globularity: 0.0694979	Sterimol/B1: 3.72154	Sterimol/B2: 4.36968	Sterimol/B3: 4.44099
Sterimol/B4: 4.86196	Sterimol/L: 18.5168

Surface and Volume Properties
Accessible surface: 604.182	Positive charged surface: 358.753	Negative charged surface: 245.429	Volume: 331.375
Hydrophobic surface: 513.905	Hydrophilic surface: 90.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.