MMsINC Database Search


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MMsINC code: MMs03168884

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C(CC)CC

InChI:

InChI=1/C17H22N2O2/c1-3-10(4-2)15-16-12(9-14(19-15)17(20)21)11-7-5-6-8-13(11)18-16/h5-8,10,14-15,18-19H,3-4,9H2,1-2H3,(H,20,21)/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2271 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.5091	SlogP: 3.33957	Reactive groups: 0

Topological Properties
Globularity: 0.169446	Sterimol/B1: 1.98065	Sterimol/B2: 4.22561	Sterimol/B3: 6.13992
Sterimol/B4: 7.67532	Sterimol/L: 13.6744

Surface and Volume Properties
Accessible surface: 524.703	Positive charged surface: 333.708	Negative charged surface: 185.319	Volume: 290
Hydrophobic surface: 366.3	Hydrophilic surface: 158.403

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.