MMsINC Database Search


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MMsINC code: MMs01050261

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccccc1NC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C20H21FN2O2/c1-13(2)11-18(19(24)22-17-10-6-5-9-16(17)21)23-12-14-7-3-4-8-15(14)20(23)25/h3-10,13,18H,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.052 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -5.39825	SlogP: 4.1013	Reactive groups: 0

Topological Properties
Globularity: 0.109842	Sterimol/B1: 2.19331	Sterimol/B2: 2.8153	Sterimol/B3: 4.92725
Sterimol/B4: 9.05656	Sterimol/L: 15.9338

Surface and Volume Properties
Accessible surface: 593.151	Positive charged surface: 344.781	Negative charged surface: 248.369	Volume: 329.125
Hydrophobic surface: 504.624	Hydrophilic surface: 88.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.