MMsINC Database Search


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MMsINC code: MMs00430090

Type: Neutral
Formula: C₁₈H₂₇FN₂O

SMILES:

Fc1ccc(cc1)C1CCN(CC1)C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C18H27FN2O/c1-13(2)21(14(3)4)18(22)20-11-9-16(10-12-20)15-5-7-17(19)8-6-15/h5-8,13-14,16H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.875 kcal/mol

Physical Properties
Molecular Weight: 306.425 g/mol	logS: -3.25248	SlogP: 4.2439	Reactive groups: 0

Topological Properties
Globularity: 0.116622	Sterimol/B1: 2.13557	Sterimol/B2: 3.39244	Sterimol/B3: 4.33678
Sterimol/B4: 6.19487	Sterimol/L: 16.4472

Surface and Volume Properties
Accessible surface: 543.674	Positive charged surface: 347.599	Negative charged surface: 196.075	Volume: 310.875
Hydrophobic surface: 451.422	Hydrophilic surface: 92.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.