MMsINC Database Search


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MMsINC code: MMs00087693

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CC(C)C)c1cc2c3CCCC4=NC=Cn(c34)c2cc1

InChI:

InChI=1/C18H20N2O/c1-12(2)11-21-13-6-7-17-15(10-13)14-4-3-5-16-18(14)20(17)9-8-19-16/h6-10,12H,3-5,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2314 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.35824	SlogP: 4.24327	Reactive groups: 0

Topological Properties
Globularity: 0.0269816	Sterimol/B1: 2.34573	Sterimol/B2: 3.26281	Sterimol/B3: 4.06552
Sterimol/B4: 6.3951	Sterimol/L: 16.2515

Surface and Volume Properties
Accessible surface: 525.583	Positive charged surface: 370.013	Negative charged surface: 151.179	Volume: 284.75
Hydrophobic surface: 453.96	Hydrophilic surface: 71.623

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.