MMsINC Database Search


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MMsINC code: MMs01014798

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(NC1CCCCC1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C18H24N2O/c1-12-13(2)20(3)17-10-9-14(11-16(12)17)18(21)19-15-7-5-4-6-8-15/h9-11,15H,4-8H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3297 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.65992	SlogP: 4.21684	Reactive groups: 0

Topological Properties
Globularity: 0.031923	Sterimol/B1: 1.969	Sterimol/B2: 3.04087	Sterimol/B3: 3.67257
Sterimol/B4: 7.10717	Sterimol/L: 17.1896

Surface and Volume Properties
Accessible surface: 559.015	Positive charged surface: 391.035	Negative charged surface: 162.175	Volume: 301.5
Hydrophobic surface: 516.163	Hydrophilic surface: 42.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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.