MMsINC Database Search


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MMsINC code: MMs00074647

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(Cc1nc2c(n1CC(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-14(2)12-20-17-11-7-6-10-16(17)19-18(20)13-21-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5135 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.07944	SlogP: 4.8041	Reactive groups: 0

Topological Properties
Globularity: 0.0980471	Sterimol/B1: 2.10769	Sterimol/B2: 2.91161	Sterimol/B3: 4.28755
Sterimol/B4: 8.6341	Sterimol/L: 15.7679

Surface and Volume Properties
Accessible surface: 533.001	Positive charged surface: 326.529	Negative charged surface: 206.472	Volume: 290
Hydrophobic surface: 463.081	Hydrophilic surface: 69.92

Pharmacophoric Properties
Hydrogen bond donors: 0	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.