MMsINC Database Search


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MMsINC code: MMs00294652

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

Oc1c2cc(ccc2nc(C)c1CN1CCCC1)CC

InChI:

InChI=1/C17H22N2O/c1-3-13-6-7-16-14(10-13)17(20)15(12(2)18-16)11-19-8-4-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7299 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -3.33783	SlogP: 3.67339	Reactive groups: 0

Topological Properties
Globularity: 0.0658387	Sterimol/B1: 2.78763	Sterimol/B2: 2.82285	Sterimol/B3: 4.0746
Sterimol/B4: 7.52531	Sterimol/L: 14.5811

Surface and Volume Properties
Accessible surface: 519.322	Positive charged surface: 370.905	Negative charged surface: 143.238	Volume: 282.75
Hydrophobic surface: 450.002	Hydrophilic surface: 69.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00294653
ASINEX-ZINC03947212