MMsINC Database Search


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MMsINC code: MMs00657527

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cc(cc3)C)-c2ccncc2)ccc1OC

InChI:

InChI=1/C23H18ClN3O2/c1-14-3-5-20-17(11-14)18(13-21(27-20)15-7-9-25-10-8-15)23(28)26-16-4-6-22(29-2)19(24)12-16/h3-13H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.452 kcal/mol

Physical Properties
Molecular Weight: 403.869 g/mol	logS: -6.33904	SlogP: 5.51952	Reactive groups: 0

Topological Properties
Globularity: 0.0195733	Sterimol/B1: 2.18718	Sterimol/B2: 2.80758	Sterimol/B3: 4.07535
Sterimol/B4: 12.3518	Sterimol/L: 18.1814

Surface and Volume Properties
Accessible surface: 662.969	Positive charged surface: 395.488	Negative charged surface: 258.164	Volume: 372.875
Hydrophobic surface: 597.724	Hydrophilic surface: 65.245

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.