MMsINC Database Search


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MMsINC code: MMs01613082

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC2CCCCCC2)c1C

InChI:

InChI=1/C18H22N2O2/c1-13-16(17(20-22-13)14-9-5-4-6-10-14)18(21)19-15-11-7-2-3-8-12-15/h4-6,9-10,15H,2-3,7-8,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3402 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.87229	SlogP: 4.10262	Reactive groups: 0

Topological Properties
Globularity: 0.0705582	Sterimol/B1: 2.43536	Sterimol/B2: 3.06114	Sterimol/B3: 3.72717
Sterimol/B4: 9.57693	Sterimol/L: 14.6449

Surface and Volume Properties
Accessible surface: 537.387	Positive charged surface: 319.045	Negative charged surface: 218.342	Volume: 299.75
Hydrophobic surface: 475.621	Hydrophilic surface: 61.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.