MMsINC Database Search


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MMsINC code: MMs01014801

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

O=C(N1CCCCC1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C17H22N2O/c1-12-13(2)18(3)16-8-7-14(11-15(12)16)17(20)19-9-5-4-6-10-19/h7-8,11H,4-6,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0109 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -2.83694	SlogP: 3.78044	Reactive groups: 0

Topological Properties
Globularity: 0.0739062	Sterimol/B1: 2.03659	Sterimol/B2: 2.66986	Sterimol/B3: 4.33974
Sterimol/B4: 7.37278	Sterimol/L: 14.6563

Surface and Volume Properties
Accessible surface: 514.656	Positive charged surface: 365.831	Negative charged surface: 144.504	Volume: 284.375
Hydrophobic surface: 476.088	Hydrophilic surface: 38.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.