MMsINC Database Search


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MMsINC code: MMs03152513

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)/C(=N\NC(=O)c1[nH]c2c(c1)cccc2)/c1ccc(O)cc1

InChI:

InChI=1/C22H16ClN3O2/c23-17-9-5-14(6-10-17)21(15-7-11-18(27)12-8-15)25-26-22(28)20-13-16-3-1-2-4-19(16)24-20/h1-13,24,27H,(H,26,28)/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.062 kcal/mol

Physical Properties
Molecular Weight: 389.842 g/mol	logS: -6.42001	SlogP: 4.7093	Reactive groups: 0

Topological Properties
Globularity: 0.016211	Sterimol/B1: 2.74423	Sterimol/B2: 3.1802	Sterimol/B3: 4.25385
Sterimol/B4: 8.24154	Sterimol/L: 18.9001

Surface and Volume Properties
Accessible surface: 648.156	Positive charged surface: 303.384	Negative charged surface: 338.989	Volume: 357.5
Hydrophobic surface: 524.432	Hydrophilic surface: 123.724

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.