MMsINC Database Search


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MMsINC code: MMs00669227

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc2nc(oc2cc1)-c1cccc(NC(=O)COc2cc(ccc2)C)c1C

InChI:

InChI=1/C23H19ClN2O3/c1-14-5-3-6-17(11-14)28-13-22(27)25-19-8-4-7-18(15(19)2)23-26-20-12-16(24)9-10-21(20)29-23/h3-12H,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.802 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -8.11604	SlogP: 5.78254	Reactive groups: 0

Topological Properties
Globularity: 0.0172539	Sterimol/B1: 2.74682	Sterimol/B2: 3.69158	Sterimol/B3: 4.93224
Sterimol/B4: 5.50411	Sterimol/L: 22.7838

Surface and Volume Properties
Accessible surface: 695.132	Positive charged surface: 371.729	Negative charged surface: 323.403	Volume: 377.25
Hydrophobic surface: 620.697	Hydrophilic surface: 74.435

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.