MMsINC Database Search


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MMsINC code: MMs01041996

Type: Neutral
Formula: C₁₇H₁₉FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCCCC1

InChI:

InChI=1/C17H19FN2O/c1-12-15(17(21)20-9-3-2-4-10-20)11-16(19-12)13-5-7-14(18)8-6-13/h5-8,11,19H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2767 kcal/mol

Physical Properties
Molecular Weight: 286.35 g/mol	logS: -3.62594	SlogP: 3.75532	Reactive groups: 0

Topological Properties
Globularity: 0.0718826	Sterimol/B1: 2.16431	Sterimol/B2: 3.14723	Sterimol/B3: 3.79179
Sterimol/B4: 8.05627	Sterimol/L: 15.4566

Surface and Volume Properties
Accessible surface: 526.691	Positive charged surface: 324.578	Negative charged surface: 202.113	Volume: 280
Hydrophobic surface: 471.324	Hydrophilic surface: 55.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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.