MMsINC Database Search


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MMsINC code: MMs00427740

Type: Neutral
Formula: C₁₆H₂₁FN₂O₂

SMILES:

Fc1ccccc1-c1oc(cc1)CNCCNCC(O)C

InChI:

InChI=1/C16H21FN2O2/c1-12(20)10-18-8-9-19-11-13-6-7-16(21-13)14-4-2-3-5-15(14)17/h2-7,12,18-20H,8-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0796 kcal/mol

Physical Properties
Molecular Weight: 292.354 g/mol	logS: -3.45872	SlogP: 2.4121	Reactive groups: 0

Topological Properties
Globularity: 0.0481628	Sterimol/B1: 2.65921	Sterimol/B2: 3.30988	Sterimol/B3: 4.35093
Sterimol/B4: 5.66766	Sterimol/L: 19.7452

Surface and Volume Properties
Accessible surface: 596.574	Positive charged surface: 402.876	Negative charged surface: 193.698	Volume: 290.625
Hydrophobic surface: 477.734	Hydrophilic surface: 118.84

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00427741
ASINEX-ZINC04998563