MMsINC Database Search


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MMsINC code: MMs01191490

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1cc(ccc1)Cn1c2c(cc1C(=O)N1CCCC1)cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6385 kcal/mol

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

Topological Properties
Globularity: 0.0851151	Sterimol/B1: 2.26299	Sterimol/B2: 2.54038	Sterimol/B3: 4.71223
Sterimol/B4: 10.7421	Sterimol/L: 14.1535

Surface and Volume Properties
Accessible surface: 571.08	Positive charged surface: 362.726	Negative charged surface: 202.889	Volume: 322.875
Hydrophobic surface: 479.765	Hydrophilic surface: 91.315

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.