MMsINC Database Search


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MMsINC code: MMs00685396

Type: Neutral
Formula: C₂₁H₁₃ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2cc(N3C(=O)c4c(cccc4)C3=O)ccc2)cc1

InChI:

InChI=1/C21H13ClN2O3/c22-14-8-10-15(11-9-14)23-19(25)13-4-3-5-16(12-13)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-12H,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.627 kcal/mol

Physical Properties
Molecular Weight: 376.799 g/mol	logS: -6.46287	SlogP: 4.3929	Reactive groups: 0

Topological Properties
Globularity: 0.00742062	Sterimol/B1: 2.63405	Sterimol/B2: 2.85244	Sterimol/B3: 3.80095
Sterimol/B4: 6.56889	Sterimol/L: 20.0399

Surface and Volume Properties
Accessible surface: 609.778	Positive charged surface: 273.887	Negative charged surface: 335.89	Volume: 330.875
Hydrophobic surface: 503.336	Hydrophilic surface: 106.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.