MMsINC Database Search


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MMsINC code: MMs01191229

Type: Neutral
Formula: C₂₀H₂₄FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1n(CC=C)c(cc1C)C

InChI:

InChI=1/C20H24FN3O/c1-4-9-24-16(3)14-15(2)19(24)20(25)23-12-10-22(11-13-23)18-8-6-5-7-17(18)21/h4-8,14H,1,9-13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.08 kcal/mol

Physical Properties
Molecular Weight: 341.43 g/mol	logS: -3.05083	SlogP: 3.65884	Reactive groups: 0

Topological Properties
Globularity: 0.118223	Sterimol/B1: 2.37033	Sterimol/B2: 2.49311	Sterimol/B3: 5.56264
Sterimol/B4: 7.7025	Sterimol/L: 16.3014

Surface and Volume Properties
Accessible surface: 596.506	Positive charged surface: 373.577	Negative charged surface: 222.928	Volume: 342.5
Hydrophobic surface: 514.13	Hydrophilic surface: 82.376

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.