MMsINC Database Search


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MMsINC code: MMs02119036

Type: Neutral
Formula: C₂₀H₂₅FN₂O

SMILES:

FCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H25FN2O/c21-11-4-16-24-20-9-7-18(8-10-20)17-22-12-14-23(15-13-22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.837 kcal/mol

Physical Properties
Molecular Weight: 328.431 g/mol	logS: -3.70276	SlogP: 4.0136	Reactive groups: 1

Topological Properties
Globularity: 0.0509775	Sterimol/B1: 2.96578	Sterimol/B2: 3.13387	Sterimol/B3: 4.20596
Sterimol/B4: 7.29891	Sterimol/L: 19.1248

Surface and Volume Properties
Accessible surface: 624.22	Positive charged surface: 430.469	Negative charged surface: 193.751	Volume: 335.625
Hydrophobic surface: 559.91	Hydrophilic surface: 64.31

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

MMs02119037
KEYORGANICS-ZINC04050796