MMsINC Database Search


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MMsINC code: MMs00650795

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₂

SMILES:

Clc1cccnc1NC(=O)c1cc(nc2c1cccc2)-c1cc(OC)ccc1

InChI:

InChI=1/C22H16ClN3O2/c1-28-15-7-4-6-14(12-15)20-13-17(16-8-2-3-10-19(16)25-20)22(27)26-21-18(23)9-5-11-24-21/h2-13H,1H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.062 kcal/mol

Physical Properties
Molecular Weight: 389.842 g/mol	logS: -6.17638	SlogP: 5.2111	Reactive groups: 0

Topological Properties
Globularity: 0.00261534	Sterimol/B1: 2.3411	Sterimol/B2: 2.40621	Sterimol/B3: 4.61221
Sterimol/B4: 8.87725	Sterimol/L: 18.7073

Surface and Volume Properties
Accessible surface: 638.261	Positive charged surface: 359.04	Negative charged surface: 268.125	Volume: 354.5
Hydrophobic surface: 566.404	Hydrophilic surface: 71.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.