MMsINC Database Search


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MMsINC code: MMs01797328

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCO

InChI:

InChI=1/C20H16ClN3O2/c21-15-7-3-1-6-13(15)18-19-14(12-5-2-4-8-16(12)23-19)11-17(24-18)20(26)22-9-10-25/h1-8,11,23,25H,9-10H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7314 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -5.4893	SlogP: 3.7586	Reactive groups: 0

Topological Properties
Globularity: 0.0348936	Sterimol/B1: 2.44967	Sterimol/B2: 3.22428	Sterimol/B3: 3.78784
Sterimol/B4: 10.3	Sterimol/L: 16.4394

Surface and Volume Properties
Accessible surface: 604.721	Positive charged surface: 335.925	Negative charged surface: 254.91	Volume: 331.5
Hydrophobic surface: 495.508	Hydrophilic surface: 109.213

Pharmacophoric Properties
Hydrogen bond donors: 3	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.