MMsINC Database Search


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MMsINC code: MMs00521365

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C(=O)C1(CCC(C1(C)C)c1nc2c(n1C)cccc2)C)C

InChI:

InChI=1/C18H24N2O2/c1-17(2)12(10-11-18(17,3)16(21)22-5)15-19-13-8-6-7-9-14(13)20(15)4/h6-9,12H,10-11H2,1-5H3/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4827 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.59101	SlogP: 4.0154	Reactive groups: 0

Topological Properties
Globularity: 0.143718	Sterimol/B1: 2.85128	Sterimol/B2: 3.21079	Sterimol/B3: 5.62121
Sterimol/B4: 5.7086	Sterimol/L: 15.6915

Surface and Volume Properties
Accessible surface: 524.909	Positive charged surface: 373.152	Negative charged surface: 151.757	Volume: 305.125
Hydrophobic surface: 457.54	Hydrophilic surface: 67.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.