MMsINC Database Search


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MMsINC code: MMs01191455

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccc(cc1)Cn1c2c(cc1C(=O)N1CCCC1)cc(N)cc2

InChI:

InChI=1/C20H20FN3O/c21-16-5-3-14(4-6-16)13-24-18-8-7-17(22)11-15(18)12-19(24)20(25)23-9-1-2-10-23/h3-8,11-12H,1-2,9-10,13,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5904 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.09799	SlogP: 3.9133	Reactive groups: 0

Topological Properties
Globularity: 0.0867095	Sterimol/B1: 3.14625	Sterimol/B2: 3.63055	Sterimol/B3: 3.79506
Sterimol/B4: 9.86621	Sterimol/L: 13.8896

Surface and Volume Properties
Accessible surface: 571.244	Positive charged surface: 364.137	Negative charged surface: 201.397	Volume: 324
Hydrophobic surface: 478.24	Hydrophilic surface: 93.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.