MMsINC Database Search


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MMsINC code: MMs03058458

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1ccc(cc1)C(N1CCNCC1)c1cc(OC)ccc1

InChI:

InChI=1/C18H21FN2O/c1-22-17-4-2-3-15(13-17)18(21-11-9-20-10-12-21)14-5-7-16(19)8-6-14/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)=97.5893 kcal/mol

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

Topological Properties
Globularity: 0.173138	Sterimol/B1: 3.15476	Sterimol/B2: 4.87712	Sterimol/B3: 5.49227
Sterimol/B4: 6.98974	Sterimol/L: 14.088

Surface and Volume Properties
Accessible surface: 532.041	Positive charged surface: 386.76	Negative charged surface: 145.281	Volume: 298.625
Hydrophobic surface: 489.912	Hydrophilic surface: 42.129

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

MMs03058459
PUBCHEM-ZINC03726383