MMsINC Database Search


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MMsINC code: MMs00687744

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(ccc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C23H19ClN2O3/c1-3-28-20-10-8-15(13-18(20)24)22(27)25-17-6-4-5-16(12-17)23-26-19-11-14(2)7-9-21(19)29-23/h4-13H,3H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.512 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -8.25634	SlogP: 6.10762	Reactive groups: 0

Topological Properties
Globularity: 0.0102606	Sterimol/B1: 2.96248	Sterimol/B2: 3.12549	Sterimol/B3: 3.48406
Sterimol/B4: 8.882	Sterimol/L: 21.5643

Surface and Volume Properties
Accessible surface: 703.683	Positive charged surface: 388.489	Negative charged surface: 315.194	Volume: 374.875
Hydrophobic surface: 601.331	Hydrophilic surface: 102.352

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.