MMsINC Database Search


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MMsINC code: MMs02920695

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)Nc2ccncc2)c1C

InChI:

InChI=1/C22H16ClN3O/c1-14-20(22(27)25-17-10-12-24-13-11-17)18-4-2-3-5-19(18)26-21(14)15-6-8-16(23)9-7-15/h2-13H,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.635 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -5.97521	SlogP: 5.51092	Reactive groups: 0

Topological Properties
Globularity: 0.0599027	Sterimol/B1: 3.07193	Sterimol/B2: 3.24989	Sterimol/B3: 3.903
Sterimol/B4: 8.99676	Sterimol/L: 17.3246

Surface and Volume Properties
Accessible surface: 616.15	Positive charged surface: 330.083	Negative charged surface: 279.457	Volume: 347.625
Hydrophobic surface: 550.076	Hydrophilic surface: 66.074

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.