MMsINC Database Search


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MMsINC code: MMs00600307

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1ccccc1CN1CCN(CC1)c1cc(OC)ccc1

InChI:

InChI=1/C18H21FN2O/c1-22-17-7-4-6-16(13-17)21-11-9-20(10-12-21)14-15-5-2-3-8-18(15)19/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.883 kcal/mol

Physical Properties
Molecular Weight: 300.377 g/mol	logS: -3.47228	SlogP: 3.4229	Reactive groups: 0

Topological Properties
Globularity: 0.0750987	Sterimol/B1: 2.41023	Sterimol/B2: 3.51236	Sterimol/B3: 4.27516
Sterimol/B4: 6.39995	Sterimol/L: 16.3356

Surface and Volume Properties
Accessible surface: 547.919	Positive charged surface: 386.355	Negative charged surface: 161.564	Volume: 298.875
Hydrophobic surface: 520.418	Hydrophilic surface: 27.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00600308
CHEMBRIDGE-ZINC00277221