MMsINC Database Search


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MMsINC code: MMs01170184

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCc2occc2)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C22H18ClN3O3/c1-28-18-5-2-4-15(12-18)20-13-21(22(27)24-14-19-6-3-11-29-19)26(25-20)17-9-7-16(23)8-10-17/h2-13H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2342 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -6.53716	SlogP: 4.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0338751	Sterimol/B1: 3.06563	Sterimol/B2: 3.31525	Sterimol/B3: 5.31003
Sterimol/B4: 10.4216	Sterimol/L: 17.4977

Surface and Volume Properties
Accessible surface: 695.082	Positive charged surface: 363.06	Negative charged surface: 332.022	Volume: 372
Hydrophobic surface: 617.353	Hydrophilic surface: 77.729

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.