MMsINC Database Search


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MMsINC code: MMs03058388

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1cc(ccc1)C(N1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C18H21FN2O/c1-22-17-8-3-2-7-16(17)18(21-11-9-20-10-12-21)14-5-4-6-15(19)13-14/h2-8,13,18,20H,9-12H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7457 kcal/mol

Physical Properties
Molecular Weight: 300.377 g/mol	logS: -3.28537	SlogP: 2.9244	Reactive groups: 0

Topological Properties
Globularity: 0.289169	Sterimol/B1: 2.40014	Sterimol/B2: 4.35964	Sterimol/B3: 6.27626
Sterimol/B4: 7.05894	Sterimol/L: 12.3516

Surface and Volume Properties
Accessible surface: 530.959	Positive charged surface: 384.485	Negative charged surface: 146.475	Volume: 297.375
Hydrophobic surface: 498.196	Hydrophilic surface: 32.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03058389
PUBCHEM-ZINC03726288