MMsINC Database Search


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MMsINC code: MMs03074636

Type: Neutral
Formula: C₂₀H₂₁FN₂O

SMILES:

Fc1ccc(cc1)C(=O)NC(CCc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C20H21FN2O/c1-14(22-20(24)15-9-11-17(21)12-10-15)7-8-16-13-23(2)19-6-4-3-5-18(16)19/h3-6,9-14H,7-8H2,1-2H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4885 kcal/mol

Physical Properties
Molecular Weight: 324.399 g/mol	logS: -4.36825	SlogP: 4.42767	Reactive groups: 0

Topological Properties
Globularity: 0.0596963	Sterimol/B1: 2.24134	Sterimol/B2: 2.3935	Sterimol/B3: 4.97075
Sterimol/B4: 8.15334	Sterimol/L: 17.4209

Surface and Volume Properties
Accessible surface: 597.199	Positive charged surface: 358.371	Negative charged surface: 234.749	Volume: 326.5
Hydrophobic surface: 531.036	Hydrophilic surface: 66.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.