MMsINC Database Search


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MMsINC code: MMs00186398

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OC)cc2)cc1-c1oc2cc(C)c(cc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.987 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -8.40305	SlogP: 6.02594	Reactive groups: 0

Topological Properties
Globularity: 0.0131117	Sterimol/B1: 2.23634	Sterimol/B2: 2.94425	Sterimol/B3: 3.38948
Sterimol/B4: 9.86667	Sterimol/L: 20.9193

Surface and Volume Properties
Accessible surface: 679.328	Positive charged surface: 394.728	Negative charged surface: 284.6	Volume: 375.5
Hydrophobic surface: 602.334	Hydrophilic surface: 76.994

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.