MMsINC Database Search


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MMsINC code: MMs03030799

Type: Neutral
Formula: C₁₆H₂₀FNO₂

SMILES:

Fc1ccccc1CC(OC1CC2N(C(C1)CC2)C)=O

InChI:

InChI=1/C16H20FNO2/c1-18-12-6-7-13(18)10-14(9-12)20-16(19)8-11-4-2-3-5-15(11)17/h2-5,12-14H,6-10H2,1H3/t12-,13+,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3162 kcal/mol

Physical Properties
Molecular Weight: 277.339 g/mol	logS: -3.12571	SlogP: 2.53657	Reactive groups: 1

Topological Properties
Globularity: 0.0959673	Sterimol/B1: 3.12896	Sterimol/B2: 3.70489	Sterimol/B3: 3.85787
Sterimol/B4: 4.5013	Sterimol/L: 15.6769

Surface and Volume Properties
Accessible surface: 511.282	Positive charged surface: 356.408	Negative charged surface: 154.874	Volume: 268.5
Hydrophobic surface: 484.999	Hydrophilic surface: 26.283

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

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

MMs03030800
PUBCHEM-ZINC03639319