MMsINC Database Search


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MMsINC code: MMs01050083

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1cc(C)c(NC(=O)C(N2Cc3c(cccc3)C2=O)C(C)C)cc1

InChI:

InChI=1/C20H21FN2O2/c1-12(2)18(19(24)22-17-9-8-15(21)10-13(17)3)23-11-14-6-4-5-7-16(14)20(23)25/h4-10,12,18H,11H2,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.234 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.73005	SlogP: 4.01962	Reactive groups: 0

Topological Properties
Globularity: 0.073885	Sterimol/B1: 3.99027	Sterimol/B2: 4.1475	Sterimol/B3: 4.55073
Sterimol/B4: 6.65578	Sterimol/L: 16.1603

Surface and Volume Properties
Accessible surface: 572.957	Positive charged surface: 321.408	Negative charged surface: 251.549	Volume: 327
Hydrophobic surface: 486.996	Hydrophilic surface: 85.961

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.