MMsINC Database Search


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MMsINC code: MMs01159913

Type: Neutral
Formula: C₁₈H₂₁FN₄O₂

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)CCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.13 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -2.07736	SlogP: 2.80512	Reactive groups: 0

Topological Properties
Globularity: 0.069592	Sterimol/B1: 2.33857	Sterimol/B2: 3.17237	Sterimol/B3: 3.74907
Sterimol/B4: 10.4051	Sterimol/L: 16.1712

Surface and Volume Properties
Accessible surface: 605.884	Positive charged surface: 402.215	Negative charged surface: 203.67	Volume: 326.625
Hydrophobic surface: 502.39	Hydrophilic surface: 103.494

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