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MMsINC code: MMs02120531

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O(CC(O)CNC(C)(C)C)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C16H24N2O2/c1-11-8-13-14(18-11)6-5-7-15(13)20-10-12(19)9-17-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3451 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.58458	SlogP: 2.60412	Reactive groups: 0

Topological Properties
Globularity: 0.0376145	Sterimol/B1: 2.31294	Sterimol/B2: 3.60193	Sterimol/B3: 3.6328
Sterimol/B4: 7.76282	Sterimol/L: 17.2334

Surface and Volume Properties
Accessible surface: 566.95	Positive charged surface: 379.003	Negative charged surface: 182.383	Volume: 290.25
Hydrophobic surface: 431.56	Hydrophilic surface: 135.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02120532
KEYORGANICS-ZINC04060267