MMsINC Database Search


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MMsINC code: MMs02709123

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(OC(C(=O)NNC(=O)c2cc(ccc2)C)(C)C)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-12-5-4-6-13(11-12)16(22)20-21-17(23)18(2,3)24-15-9-7-14(19)8-10-15/h4-11H,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.316 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -5.52285	SlogP: 3.26702	Reactive groups: 0

Topological Properties
Globularity: 0.0527585	Sterimol/B1: 2.7279	Sterimol/B2: 4.14209	Sterimol/B3: 4.93359
Sterimol/B4: 6.52452	Sterimol/L: 17.1272

Surface and Volume Properties
Accessible surface: 608.073	Positive charged surface: 301.473	Negative charged surface: 306.6	Volume: 321.375
Hydrophobic surface: 492.001	Hydrophilic surface: 116.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.