MMsINC Database Search


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MMsINC code: MMs00497501

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CCn1c2c(nc1CCC)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1212 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.25259	SlogP: 4.33417	Reactive groups: 0

Topological Properties
Globularity: 0.119557	Sterimol/B1: 2.25393	Sterimol/B2: 3.89601	Sterimol/B3: 3.99652
Sterimol/B4: 9.84926	Sterimol/L: 14.849

Surface and Volume Properties
Accessible surface: 552.078	Positive charged surface: 342.95	Negative charged surface: 209.128	Volume: 292.75
Hydrophobic surface: 499.016	Hydrophilic surface: 53.062

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.