MMsINC Database Search


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MMsINC code: MMs01016317

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(C(CC)c1nc2c(n1CC)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-3-17(21-14-10-6-5-7-11-14)18-19-15-12-8-9-13-16(15)20(18)4-2/h5-13,17H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6371 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.20488	SlogP: 4.9482	Reactive groups: 0

Topological Properties
Globularity: 0.185832	Sterimol/B1: 2.48072	Sterimol/B2: 3.6938	Sterimol/B3: 6.07071
Sterimol/B4: 6.82111	Sterimol/L: 15.1336

Surface and Volume Properties
Accessible surface: 541.032	Positive charged surface: 329.021	Negative charged surface: 212.011	Volume: 291.5
Hydrophobic surface: 474.99	Hydrophilic surface: 66.042

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.