MMsINC Database Search


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MMsINC code: MMs00276794

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CCCn1c2c(nc1CC)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-2-18-19-16-11-6-7-12-17(16)20(18)13-8-14-21-15-9-4-3-5-10-15/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)=51.2502 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.93914	SlogP: 4.33417	Reactive groups: 0

Topological Properties
Globularity: 0.0722555	Sterimol/B1: 2.47328	Sterimol/B2: 3.34154	Sterimol/B3: 4.29726
Sterimol/B4: 8.74171	Sterimol/L: 16.78

Surface and Volume Properties
Accessible surface: 551.544	Positive charged surface: 343.299	Negative charged surface: 208.245	Volume: 292.625
Hydrophobic surface: 499.882	Hydrophilic surface: 51.662

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.