MMsINC Database Search


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MMsINC code: MMs01176067

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O1CC(CC1)C(=O)N(Cc1cc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C18H22N2O2/c1-13(2)20(18(21)16-7-8-22-12-16)11-14-9-15-5-3-4-6-17(15)19-10-14/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2949 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.91771	SlogP: 3.2747	Reactive groups: 0

Topological Properties
Globularity: 0.130964	Sterimol/B1: 2.50382	Sterimol/B2: 3.67403	Sterimol/B3: 3.70053
Sterimol/B4: 8.48954	Sterimol/L: 13.7951

Surface and Volume Properties
Accessible surface: 529.493	Positive charged surface: 352.035	Negative charged surface: 172.164	Volume: 301.75
Hydrophobic surface: 436.438	Hydrophilic surface: 93.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.