MMsINC Database Search


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MMsINC code: MMs01650239

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(NC(=O)NC=1C)c1ccc(OCC)cc1

InChI:

InChI=1/C20H19ClN2O3/c1-3-26-16-10-6-13(7-11-16)18-17(12(2)22-20(25)23-18)19(24)14-4-8-15(21)9-5-14/h4-11,18H,3H2,1-2H3,(H2,22,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3938 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -5.32052	SlogP: 4.345	Reactive groups: 1

Topological Properties
Globularity: 0.142745	Sterimol/B1: 3.67886	Sterimol/B2: 4.49539	Sterimol/B3: 5.23055
Sterimol/B4: 7.39282	Sterimol/L: 16.2437

Surface and Volume Properties
Accessible surface: 612.953	Positive charged surface: 329.225	Negative charged surface: 283.729	Volume: 340.25
Hydrophobic surface: 470.957	Hydrophilic surface: 141.996

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