MMsINC Database Search


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MMsINC code: MMs03155892

Type: Neutral
Formula: C₁₈H₂₆FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)COCC(=O)NCCCC)cc1

InChI:

InChI=1/C18H26FN3O3/c1-2-3-8-20-17(23)13-25-14-18(24)22-11-9-21(10-12-22)16-6-4-15(19)5-7-16/h4-7H,2-3,8-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.508 kcal/mol

Physical Properties
Molecular Weight: 351.422 g/mol	logS: -3.1821	SlogP: 1.4072	Reactive groups: 0

Topological Properties
Globularity: 0.0297788	Sterimol/B1: 3.3866	Sterimol/B2: 3.58003	Sterimol/B3: 4.41017
Sterimol/B4: 5.3556	Sterimol/L: 23.0879

Surface and Volume Properties
Accessible surface: 660.114	Positive charged surface: 469.023	Negative charged surface: 191.091	Volume: 340.75
Hydrophobic surface: 528.74	Hydrophilic surface: 131.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.