MMsINC Database Search


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MMsINC code: MMs01712271

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)NCCCC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C19H19ClN2O3/c1-13(23)16-5-2-3-6-17(16)22-18(24)7-4-12-21-19(25)14-8-10-15(20)11-9-14/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0774 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.65769	SlogP: 3.6913	Reactive groups: 0

Topological Properties
Globularity: 0.0195434	Sterimol/B1: 2.43223	Sterimol/B2: 2.55971	Sterimol/B3: 4.1591
Sterimol/B4: 7.11351	Sterimol/L: 20.5628

Surface and Volume Properties
Accessible surface: 636.197	Positive charged surface: 347.641	Negative charged surface: 288.556	Volume: 333.75
Hydrophobic surface: 530.026	Hydrophilic surface: 106.171

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.