MMsINC Database Search


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MMsINC code: MMs03766172

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)/C(=N\NC(=O)C(C)C)/C

InChI:

InChI=1/C19H21ClN2O2/c1-13(2)19(23)22-21-14(3)16-6-10-18(11-7-16)24-12-15-4-8-17(20)9-5-15/h4-11,13H,12H2,1-3H3,(H,22,23)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.024 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.03988	SlogP: 4.6816	Reactive groups: 0

Topological Properties
Globularity: 0.042708	Sterimol/B1: 2.55984	Sterimol/B2: 3.11744	Sterimol/B3: 3.67563
Sterimol/B4: 8.48437	Sterimol/L: 18.6765

Surface and Volume Properties
Accessible surface: 634.251	Positive charged surface: 342.947	Negative charged surface: 291.304	Volume: 337.75
Hydrophobic surface: 528.956	Hydrophilic surface: 105.295

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.