MMsINC Database Search


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MMsINC code: MMs00390062

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(NC(=O)c2cc(OC(C)C)ccc2)ccc1

InChI:

InChI=1/C23H19ClN2O3/c1-14(2)28-19-8-4-5-15(12-19)22(27)25-18-7-3-6-16(11-18)23-26-20-13-17(24)9-10-21(20)29-23/h3-14H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.548 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -8.10963	SlogP: 6.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0187177	Sterimol/B1: 2.36831	Sterimol/B2: 4.41308	Sterimol/B3: 5.12579
Sterimol/B4: 7.22038	Sterimol/L: 20.8479

Surface and Volume Properties
Accessible surface: 701.421	Positive charged surface: 375.014	Negative charged surface: 326.407	Volume: 375.25
Hydrophobic surface: 575.289	Hydrophilic surface: 126.132

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.