MMsINC Database Search


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MMsINC code: MMs02817439

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(N(CC)CC)Cn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C18H24N2O/c1-3-19(4-2)18(21)13-20-16-11-7-5-9-14(16)15-10-6-8-12-17(15)20/h5,7,9,11H,3-4,6,8,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9816 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -3.3786	SlogP: 3.65484	Reactive groups: 0

Topological Properties
Globularity: 0.131017	Sterimol/B1: 2.46	Sterimol/B2: 3.58303	Sterimol/B3: 5.3536
Sterimol/B4: 8.18277	Sterimol/L: 12.6887

Surface and Volume Properties
Accessible surface: 535.975	Positive charged surface: 377.675	Negative charged surface: 152.756	Volume: 303.625
Hydrophobic surface: 474.605	Hydrophilic surface: 61.37

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.