MMsINC Database Search


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MMsINC code: MMs01431364

Type: Neutral
Formula: C₁₈H₂₁FN₂O₂

SMILES:

Fc1ccccc1CN(CC(=O)Nc1ccc(OCC)cc1)C

InChI:

InChI=1/C18H21FN2O2/c1-3-23-16-10-8-15(9-11-16)20-18(22)13-21(2)12-14-6-4-5-7-17(14)19/h4-11H,3,12-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1926 kcal/mol

Physical Properties
Molecular Weight: 316.376 g/mol	logS: -3.92533	SlogP: 3.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0366511	Sterimol/B1: 2.85486	Sterimol/B2: 3.19794	Sterimol/B3: 4.02881
Sterimol/B4: 5.28812	Sterimol/L: 19.6692

Surface and Volume Properties
Accessible surface: 597.227	Positive charged surface: 397.28	Negative charged surface: 199.947	Volume: 312.75
Hydrophobic surface: 522.429	Hydrophilic surface: 74.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01431365
ENAMINE-ZINC03420037