MMsINC Database Search


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MMsINC code: MMs00329520

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C)c1c2c(n(CC(=O)NC3CCCC3)c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-12-18(13(2)21)15-9-5-6-10-16(15)20(12)11-17(22)19-14-7-3-4-8-14/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0152 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.32294	SlogP: 3.47752	Reactive groups: 0

Topological Properties
Globularity: 0.0848097	Sterimol/B1: 2.03297	Sterimol/B2: 2.63248	Sterimol/B3: 4.5819
Sterimol/B4: 8.51877	Sterimol/L: 14.9914

Surface and Volume Properties
Accessible surface: 564.78	Positive charged surface: 358.928	Negative charged surface: 201.385	Volume: 305.75
Hydrophobic surface: 496.414	Hydrophilic surface: 68.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.