MMsINC Database Search


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MMsINC code: MMs01465843

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H21ClN2O2/c1-13(2)17(19(24)21-12-14-6-4-3-5-7-14)22-18(23)15-8-10-16(20)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4666 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.93652	SlogP: 3.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0792137	Sterimol/B1: 2.55575	Sterimol/B2: 2.96721	Sterimol/B3: 4.46905
Sterimol/B4: 6.75442	Sterimol/L: 19.5075

Surface and Volume Properties
Accessible surface: 614.746	Positive charged surface: 322.21	Negative charged surface: 292.536	Volume: 333.625
Hydrophobic surface: 513.954	Hydrophilic surface: 100.792

Pharmacophoric Properties
Hydrogen bond donors: 2	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.