MMsINC Database Search


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MMsINC code: MMs02210537

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N\N=C(\C)/c1ccccc1O

InChI:

InChI=1/C22H18ClN3O3/c1-14(17-6-3-5-9-20(17)27)25-26-22(29)18-7-2-4-8-19(18)24-21(28)15-10-12-16(23)13-11-15/h2-13,27H,1H3,(H,24,28)(H,26,29)/b25-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.904 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -6.18664	SlogP: 4.4519	Reactive groups: 0

Topological Properties
Globularity: 0.0173248	Sterimol/B1: 2.72778	Sterimol/B2: 2.93904	Sterimol/B3: 5.13292
Sterimol/B4: 9.45635	Sterimol/L: 17.4866

Surface and Volume Properties
Accessible surface: 684.42	Positive charged surface: 344.753	Negative charged surface: 339.667	Volume: 372.875
Hydrophobic surface: 575.916	Hydrophilic surface: 108.504

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.