MMsINC Database Search


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MMsINC code: MMs01853001

Type: Neutral
Formula: C₁₈H₂₆FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)NC(CC(C)C)C(OC)=O)cc1

InChI:

InChI=1/C18H26FN3O3/c1-13(2)12-16(17(23)25-3)20-18(24)22-10-8-21(9-11-22)15-6-4-14(19)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.604 kcal/mol

Physical Properties
Molecular Weight: 351.422 g/mol	logS: -3.6315	SlogP: 2.245	Reactive groups: 0

Topological Properties
Globularity: 0.105951	Sterimol/B1: 2.40586	Sterimol/B2: 2.57975	Sterimol/B3: 6.19087
Sterimol/B4: 7.6702	Sterimol/L: 18.1722

Surface and Volume Properties
Accessible surface: 622.368	Positive charged surface: 446.368	Negative charged surface: 176	Volume: 337.75
Hydrophobic surface: 520.616	Hydrophilic surface: 101.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.