MMsINC Database Search


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MMsINC code: MMs01337845

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃

SMILES:

Clc1ccccc1COc1ccccc1C(=O)NNC(=C)c1oc(cc1)C

InChI:

InChI=1/C21H19ClN2O3/c1-14-11-12-19(27-14)15(2)23-24-21(25)17-8-4-6-10-20(17)26-13-16-7-3-5-9-18(16)22/h3-12,23H,2,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.297 kcal/mol

Physical Properties
Molecular Weight: 382.847 g/mol	logS: -6.17551	SlogP: 4.99212	Reactive groups: 1

Topological Properties
Globularity: 0.00363859	Sterimol/B1: 2.3834	Sterimol/B2: 2.51306	Sterimol/B3: 3.47254
Sterimol/B4: 10.2883	Sterimol/L: 18.2613

Surface and Volume Properties
Accessible surface: 666.782	Positive charged surface: 328.682	Negative charged surface: 338.1	Volume: 361
Hydrophobic surface: 575.642	Hydrophilic surface: 91.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.