MMsINC Database Search


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MMsINC code: MMs01931539

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C18H21FN4O/c19-14-6-2-4-8-16(14)22-9-11-23(12-10-22)18(24)17-13-5-1-3-7-15(13)20-21-17/h2,4,6,8H,1,3,5,7,9-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.569 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -3.26836	SlogP: 2.38994	Reactive groups: 0

Topological Properties
Globularity: 0.0728364	Sterimol/B1: 2.54216	Sterimol/B2: 3.30748	Sterimol/B3: 5.081
Sterimol/B4: 5.63614	Sterimol/L: 17.4571

Surface and Volume Properties
Accessible surface: 564.292	Positive charged surface: 411.646	Negative charged surface: 152.646	Volume: 308.5
Hydrophobic surface: 470.621	Hydrophilic surface: 93.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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.