MMsINC Database Search


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MMsINC code: MMs01715838

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccccc1C(=O)NCCC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-24-14-8-6-13(7-9-14)12-21-17(22)10-11-20-18(23)15-4-2-3-5-16(15)19/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4149 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.13807	SlogP: 3.0513	Reactive groups: 0

Topological Properties
Globularity: 0.0265994	Sterimol/B1: 2.9265	Sterimol/B2: 2.95705	Sterimol/B3: 4.55911
Sterimol/B4: 6.08892	Sterimol/L: 21.0248

Surface and Volume Properties
Accessible surface: 636.6	Positive charged surface: 391.385	Negative charged surface: 245.215	Volume: 324
Hydrophobic surface: 540.477	Hydrophilic surface: 96.123

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.