MMsINC Database Search


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MMsINC code: MMs01138903

Type: Neutral
Formula: C₁₈H₂₁FN₄O₂

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2nccnc2)CC(C)C)cc1

InChI:

InChI=1/C18H21FN4O2/c1-13(2)12-23(18(25)16-11-20-8-9-21-16)10-7-17(24)22-15-5-3-14(19)4-6-15/h3-6,8-9,11,13H,7,10,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.435 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -1.96574	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0608269	Sterimol/B1: 2.33194	Sterimol/B2: 4.09055	Sterimol/B3: 4.47736
Sterimol/B4: 7.52782	Sterimol/L: 15.983

Surface and Volume Properties
Accessible surface: 595.213	Positive charged surface: 403.095	Negative charged surface: 192.118	Volume: 325.625
Hydrophobic surface: 481.328	Hydrophilic surface: 113.885

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.