MMsINC Database Search


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MMsINC code: MMs01164812

Type: Neutral
Formula: C₁₈H₂₁FN₄O₂

SMILES:

Fc1ccccc1NC(=O)CCN(C(=O)c1nccnc1)C(CC)C

InChI:

InChI=1/C18H21FN4O2/c1-3-13(2)23(18(25)16-12-20-9-10-21-16)11-8-17(24)22-15-7-5-4-6-14(15)19/h4-7,9-10,12-13H,3,8,11H2,1-2H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.401 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -2.09118	SlogP: 2.8852	Reactive groups: 0

Topological Properties
Globularity: 0.111845	Sterimol/B1: 2.1016	Sterimol/B2: 2.40389	Sterimol/B3: 5.88548
Sterimol/B4: 8.61839	Sterimol/L: 15.2439

Surface and Volume Properties
Accessible surface: 582.334	Positive charged surface: 392.178	Negative charged surface: 190.156	Volume: 328.5
Hydrophobic surface: 473.462	Hydrophilic surface: 108.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.