MMsINC Database Search


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MMsINC code: MMs00110867

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCn1c2c(nc1CC)cccc2)c1ccccc1

InChI:

InChI=1/C17H18N2O/c1-2-17-18-15-10-6-7-11-16(15)19(17)12-13-20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.374 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.73737	SlogP: 3.94407	Reactive groups: 0

Topological Properties
Globularity: 0.115538	Sterimol/B1: 2.46392	Sterimol/B2: 3.47091	Sterimol/B3: 4.41817
Sterimol/B4: 8.49315	Sterimol/L: 14.8313

Surface and Volume Properties
Accessible surface: 523.016	Positive charged surface: 317.224	Negative charged surface: 205.792	Volume: 275
Hydrophobic surface: 470.034	Hydrophilic surface: 52.982

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.