MMsINC Database Search


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MMsINC code: MMs00069540

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)N2CCCCC2CC)c1C

InChI:

InChI=1/C18H22N2O2/c1-3-15-11-7-8-12-20(15)18(21)16-13(2)22-19-17(16)14-9-5-4-6-10-14/h4-6,9-10,15H,3,7-8,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1634 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.06307	SlogP: 4.05472	Reactive groups: 0

Topological Properties
Globularity: 0.229193	Sterimol/B1: 2.35442	Sterimol/B2: 2.54654	Sterimol/B3: 6.07574
Sterimol/B4: 8.71663	Sterimol/L: 13.2634

Surface and Volume Properties
Accessible surface: 529.532	Positive charged surface: 319.914	Negative charged surface: 209.618	Volume: 301.125
Hydrophobic surface: 465.163	Hydrophilic surface: 64.369

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.