MMsINC Database Search


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MMsINC code: MMs01307267

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C21H18ClN3O3/c1-28-19-5-3-2-4-18(19)25-20(26)14-6-10-16(11-7-14)23-21(27)24-17-12-8-15(22)9-13-17/h2-13H,1H3,(H,25,26)(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.222 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -6.00671	SlogP: 5.2449	Reactive groups: 0

Topological Properties
Globularity: 0.0391671	Sterimol/B1: 2.48222	Sterimol/B2: 3.29182	Sterimol/B3: 4.44043
Sterimol/B4: 7.20181	Sterimol/L: 21.5063

Surface and Volume Properties
Accessible surface: 671.129	Positive charged surface: 379.333	Negative charged surface: 291.797	Volume: 362.25
Hydrophobic surface: 573.007	Hydrophilic surface: 98.122

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.