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MMsINC code: MMs00332158

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

OC1(CCN(CC1)CC(=O)NC(C)C)c1ccccc1

InChI:

InChI=1/C16H24N2O2/c1-13(2)17-15(19)12-18-10-8-16(20,9-11-18)14-6-4-3-5-7-14/h3-7,13,20H,8-12H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6229 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.43316	SlogP: 1.8061	Reactive groups: 0

Topological Properties
Globularity: 0.081011	Sterimol/B1: 2.51923	Sterimol/B2: 3.50422	Sterimol/B3: 4.46404
Sterimol/B4: 5.08468	Sterimol/L: 17.0839

Surface and Volume Properties
Accessible surface: 540.149	Positive charged surface: 381.861	Negative charged surface: 158.288	Volume: 286
Hydrophobic surface: 436.649	Hydrophilic surface: 103.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00332159
ASINEX-ZINC04388392