MMsINC Database Search


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MMsINC code: MMs03117697

Type: Neutral
Formula: C₁₈H₂₁FN₄O₃

SMILES:

Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NOCC

InChI:

InChI=1/C18H21FN4O3/c1-3-26-22-17(24)8-9-23(12-14-4-6-15(19)7-5-14)18(25)16-11-20-13(2)10-21-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.158 kcal/mol

Physical Properties
Molecular Weight: 360.389 g/mol	logS: -2.07419	SlogP: 2.29072	Reactive groups: 0

Topological Properties
Globularity: 0.0824528	Sterimol/B1: 2.42881	Sterimol/B2: 3.14241	Sterimol/B3: 4.36945
Sterimol/B4: 10.0092	Sterimol/L: 17.0732

Surface and Volume Properties
Accessible surface: 634.263	Positive charged surface: 417.784	Negative charged surface: 216.479	Volume: 337.75
Hydrophobic surface: 503.8	Hydrophilic surface: 130.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.