MMsINC Database Search


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MMsINC code: MMs01894511

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(CN1CCCCC1C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H24N2O/c1-13-8-6-7-11-20(13)12-17(21)18-14(2)19(3)16-10-5-4-9-15(16)18/h4-5,9-10,13H,6-8,11-12H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5356 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.16634	SlogP: 3.90302	Reactive groups: 0

Topological Properties
Globularity: 0.0723004	Sterimol/B1: 2.02835	Sterimol/B2: 3.3779	Sterimol/B3: 3.98383
Sterimol/B4: 8.48829	Sterimol/L: 14.7161

Surface and Volume Properties
Accessible surface: 535.895	Positive charged surface: 372.683	Negative charged surface: 157.923	Volume: 298.125
Hydrophobic surface: 490.558	Hydrophilic surface: 45.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01894512
IBS-ZINC04806889