MMsINC Database Search


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MMsINC code: MMs00967740

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccccc1N(C(=O)CCc1onc(n1)-c1ccc(cc1)C)CC

InChI:

InChI=1/C20H20FN3O2/c1-3-24(17-7-5-4-6-16(17)21)19(25)13-12-18-22-20(23-26-18)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9228 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -6.08723	SlogP: 4.16979	Reactive groups: 0

Topological Properties
Globularity: 0.0422816	Sterimol/B1: 2.04885	Sterimol/B2: 2.43637	Sterimol/B3: 4.85455
Sterimol/B4: 6.31862	Sterimol/L: 20.6151

Surface and Volume Properties
Accessible surface: 634.171	Positive charged surface: 367.432	Negative charged surface: 266.739	Volume: 339.125
Hydrophobic surface: 541.093	Hydrophilic surface: 93.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.