MMsINC Database Search


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MMsINC code: MMs00176987

Type: Tautomer
Formula: C₂₂H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C22H19FN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4537 kcal/mol

Physical Properties
Molecular Weight: 378.403 g/mol	logS: -4.51631	SlogP: 3.92957	Reactive groups: 1

Topological Properties
Globularity: 0.0796025	Sterimol/B1: 2.53398	Sterimol/B2: 5.2484	Sterimol/B3: 5.61141
Sterimol/B4: 5.8461	Sterimol/L: 16.5951

Surface and Volume Properties
Accessible surface: 588.861	Positive charged surface: 323.228	Negative charged surface: 261.197	Volume: 347.875
Hydrophobic surface: 430.213	Hydrophilic surface: 158.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00176986
ASINEX-ZINC00813568