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MMsINC code: MMs02268309

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C17H22N2O2/c1-10(2)8-14-16-12(9-15(18-14)17(20)21-3)11-6-4-5-7-13(11)19-16/h4-7,10,14-15,18-19H,8-9H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5413 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.71966	SlogP: 3.03787	Reactive groups: 0

Topological Properties
Globularity: 0.0833008	Sterimol/B1: 2.43349	Sterimol/B2: 2.53729	Sterimol/B3: 4.4412
Sterimol/B4: 10.6517	Sterimol/L: 13.6825

Surface and Volume Properties
Accessible surface: 550.957	Positive charged surface: 381.73	Negative charged surface: 163.361	Volume: 292.5
Hydrophobic surface: 444.62	Hydrophilic surface: 106.337

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02268310
NCID-ZINC01620015