MMsINC Database Search


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MMsINC code: MMs02911713

Type: Neutral
Formula: C₁₉H₂₁FN₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1CCCCC)cccc2

InChI:

InChI=1/C19H21FN2/c1-2-3-4-9-19-21-17-7-5-6-8-18(17)22(19)14-15-10-12-16(20)13-11-15/h5-8,10-13H,2-4,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4822 kcal/mol

Physical Properties
Molecular Weight: 296.389 g/mol	logS: -5.50119	SlogP: 5.22277	Reactive groups: 0

Topological Properties
Globularity: 0.0814417	Sterimol/B1: 3.29248	Sterimol/B2: 3.74401	Sterimol/B3: 6.17173
Sterimol/B4: 6.19039	Sterimol/L: 14.7943

Surface and Volume Properties
Accessible surface: 566.901	Positive charged surface: 346.235	Negative charged surface: 220.666	Volume: 305.75
Hydrophobic surface: 511.019	Hydrophilic surface: 55.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.