MMsINC Database Search


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MMsINC code: MMs02134887

Type: Neutral
Formula: C₁₈H₂₂FN₃O

SMILES:

Fc1ccc(cc1)Cn1nc(cc1C(=O)NC1CC1)C(C)(C)C

InChI:

InChI=1/C18H22FN3O/c1-18(2,3)16-10-15(17(23)20-14-8-9-14)22(21-16)11-12-4-6-13(19)7-5-12/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9497 kcal/mol

Physical Properties
Molecular Weight: 315.392 g/mol	logS: -3.54794	SlogP: 3.5266	Reactive groups: 0

Topological Properties
Globularity: 0.117077	Sterimol/B1: 2.20122	Sterimol/B2: 3.12165	Sterimol/B3: 5.0503
Sterimol/B4: 9.26922	Sterimol/L: 14.1455

Surface and Volume Properties
Accessible surface: 580.23	Positive charged surface: 349.736	Negative charged surface: 230.494	Volume: 316.25
Hydrophobic surface: 436.338	Hydrophilic surface: 143.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.