MMsINC Database Search


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MMsINC code: MMs01676336

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(NC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C19H21ClN2O2/c1-13(2)17(22-18(23)15-6-4-3-5-7-15)19(24)21-12-14-8-10-16(20)11-9-14/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)=69.1192 kcal/mol

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

Topological Properties
Globularity: 0.0799185	Sterimol/B1: 2.55752	Sterimol/B2: 2.94735	Sterimol/B3: 4.48243
Sterimol/B4: 6.73493	Sterimol/L: 19.4979

Surface and Volume Properties
Accessible surface: 615.882	Positive charged surface: 322.569	Negative charged surface: 293.313	Volume: 333.75
Hydrophobic surface: 515.091	Hydrophilic surface: 100.791

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.