MMsINC Database Search


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MMsINC code: MMs02055386

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1ccc(N2CC(NC(=O)C(=O)c3c4c([nH]c3)cccc4)CC2=O)cc1

InChI:

InChI=1/C20H16ClN3O3/c21-12-5-7-14(8-6-12)24-11-13(9-18(24)25)23-20(27)19(26)16-10-22-17-4-2-1-3-15(16)17/h1-8,10,13,22H,9,11H2,(H,23,27)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3775 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -4.80775	SlogP: 2.9257	Reactive groups: 0

Topological Properties
Globularity: 0.045818	Sterimol/B1: 2.55642	Sterimol/B2: 3.83789	Sterimol/B3: 3.86666
Sterimol/B4: 7.24478	Sterimol/L: 19.7157

Surface and Volume Properties
Accessible surface: 628.855	Positive charged surface: 310.25	Negative charged surface: 312.761	Volume: 338.875
Hydrophobic surface: 479.744	Hydrophilic surface: 149.111

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.