MMsINC Database Search


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MMsINC code: MMs00691199

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1ccc(N2CCN(CC2)Cc2ccccc2OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.315 kcal/mol

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

Topological Properties
Globularity: 0.120801	Sterimol/B1: 2.48834	Sterimol/B2: 2.51522	Sterimol/B3: 5.2552
Sterimol/B4: 7.40615	Sterimol/L: 15.6419

Surface and Volume Properties
Accessible surface: 550.838	Positive charged surface: 385.372	Negative charged surface: 165.466	Volume: 297.25
Hydrophobic surface: 531.771	Hydrophilic surface: 19.067

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

MMs00691200
CHEMBRIDGE-ZINC01227416