MMsINC Database Search


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MMsINC code: MMs01016272

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1CC(C)C)cccc2

InChI:

InChI=1/C18H20N2O/c1-13(2)12-20-16-11-7-6-10-15(16)19-18(20)17(21)14-8-4-3-5-9-14/h3-11,13,17,21H,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6677 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.80008	SlogP: 4.1359	Reactive groups: 0

Topological Properties
Globularity: 0.156145	Sterimol/B1: 3.69016	Sterimol/B2: 4.12059	Sterimol/B3: 4.34462
Sterimol/B4: 7.70227	Sterimol/L: 12.938

Surface and Volume Properties
Accessible surface: 524.208	Positive charged surface: 307.446	Negative charged surface: 216.762	Volume: 293.875
Hydrophobic surface: 430.391	Hydrophilic surface: 93.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.