MMsINC Database Search


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MMsINC code: MMs01904212

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(CN1CC(CC(C1)C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H24N2O/c1-12-8-13(2)10-20(9-12)11-17(21)18-14(3)19-16-7-5-4-6-15(16)18/h4-7,12-13,19H,8-11H2,1-3H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8401 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.34866	SlogP: 3.63692	Reactive groups: 0

Topological Properties
Globularity: 0.0675194	Sterimol/B1: 2.10038	Sterimol/B2: 2.71855	Sterimol/B3: 4.32742
Sterimol/B4: 8.37844	Sterimol/L: 14.5976

Surface and Volume Properties
Accessible surface: 548.002	Positive charged surface: 365.044	Negative charged surface: 178.138	Volume: 300.5
Hydrophobic surface: 457.719	Hydrophilic surface: 90.283

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

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

MMs01904213
IBS-ZINC04871746