MMsINC Database Search


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MMsINC code: MMs01047704

Type: Neutral
Formula: C₂₁H₂₃FN₂O

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)NCCC

InChI:

InChI=1/C21H23FN2O/c1-2-13-23-21(25)12-9-17-15-24(20-6-4-3-5-19(17)20)14-16-7-10-18(22)11-8-16/h3-8,10-11,15H,2,9,12-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7343 kcal/mol

Physical Properties
Molecular Weight: 338.426 g/mol	logS: -4.25017	SlogP: 4.55387	Reactive groups: 0

Topological Properties
Globularity: 0.0421293	Sterimol/B1: 3.35742	Sterimol/B2: 3.82674	Sterimol/B3: 4.57824
Sterimol/B4: 6.74307	Sterimol/L: 19.6043

Surface and Volume Properties
Accessible surface: 634.489	Positive charged surface: 393.485	Negative charged surface: 236.005	Volume: 344.5
Hydrophobic surface: 546.547	Hydrophilic surface: 87.942

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.