MMsINC Database Search


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MMsINC code: MMs00691298

Type: Tautomer
Formula: C₁₈H₂₁FN₂

SMILES:

Fc1ccc(cc1)CN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C18H21FN2/c1-15-4-2-3-5-18(15)21-12-10-20(11-13-21)14-16-6-8-17(19)9-7-16/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.07 kcal/mol

Physical Properties
Molecular Weight: 284.378 g/mol	logS: -3.58237	SlogP: 3.72272	Reactive groups: 0

Topological Properties
Globularity: 0.12344	Sterimol/B1: 2.06865	Sterimol/B2: 3.41727	Sterimol/B3: 5.06031
Sterimol/B4: 6.7009	Sterimol/L: 15.6501

Surface and Volume Properties
Accessible surface: 534.351	Positive charged surface: 345.027	Negative charged surface: 189.324	Volume: 292
Hydrophobic surface: 516.617	Hydrophilic surface: 17.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00691297
CHEMBRIDGE-ZINC01227562