MMsINC Database Search


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MMsINC code: MMs02609217

Type: Neutral
Formula: C₂₂H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)-c1cnc(nc1)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H16ClN3O/c23-18-8-6-16(7-9-18)17-14-24-22(25-15-17)26-19-10-12-21(13-11-19)27-20-4-2-1-3-5-20/h1-15H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.744 kcal/mol

Physical Properties
Molecular Weight: 373.843 g/mol	logS: -7.45318	SlogP: 6.3329	Reactive groups: 0

Topological Properties
Globularity: 0.0309426	Sterimol/B1: 2.48682	Sterimol/B2: 2.61494	Sterimol/B3: 4.55469
Sterimol/B4: 7.66731	Sterimol/L: 19.6637

Surface and Volume Properties
Accessible surface: 639.806	Positive charged surface: 336.456	Negative charged surface: 292.382	Volume: 350.75
Hydrophobic surface: 588.897	Hydrophilic surface: 50.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.