MMsINC Database Search


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MMsINC code: MMs01683715

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)C(NC(=O)N)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C20H18ClN3O2/c21-16-8-5-14(6-9-16)18(24-20(22)26)12-19(25)23-17-10-7-13-3-1-2-4-15(13)11-17/h1-11,18H,12H2,(H,23,25)(H3,22,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4219 kcal/mol

Physical Properties
Molecular Weight: 367.836 g/mol	logS: -5.96874	SlogP: 4.3269	Reactive groups: 0

Topological Properties
Globularity: 0.0716366	Sterimol/B1: 3.54799	Sterimol/B2: 3.84713	Sterimol/B3: 4.15004
Sterimol/B4: 5.55028	Sterimol/L: 19.7695

Surface and Volume Properties
Accessible surface: 633.265	Positive charged surface: 333.719	Negative charged surface: 288.351	Volume: 338.625
Hydrophobic surface: 489.366	Hydrophilic surface: 143.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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.