MMsINC Database Search


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MMsINC code: MMs00199165

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1c(C)c(\C=N\c2cc(ccc2OC)-c2oc3c(n2)cccc3)c(O)cc1C

InChI:

InChI=1/C23H19ClN2O3/c1-13-10-19(27)16(14(2)22(13)24)12-25-18-11-15(8-9-20(18)28-3)23-26-17-6-4-5-7-21(17)29-23/h4-12,27H,1-3H3/b25-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.579 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -7.36895	SlogP: 6.22984	Reactive groups: 0

Topological Properties
Globularity: 0.0458885	Sterimol/B1: 3.03211	Sterimol/B2: 3.80603	Sterimol/B3: 4.73083
Sterimol/B4: 9.23982	Sterimol/L: 19.0403

Surface and Volume Properties
Accessible surface: 683.725	Positive charged surface: 423.228	Negative charged surface: 260.497	Volume: 375.375
Hydrophobic surface: 594.588	Hydrophilic surface: 89.137

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.