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MMsINC code: MMs02674869

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H22N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)(H,20,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8844 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.606	SlogP: 2.5821	Reactive groups: 0

Topological Properties
Globularity: 0.0709842	Sterimol/B1: 3.60087	Sterimol/B2: 3.89037	Sterimol/B3: 4.08057
Sterimol/B4: 5.90415	Sterimol/L: 14.9157

Surface and Volume Properties
Accessible surface: 522.64	Positive charged surface: 397.441	Negative charged surface: 125.199	Volume: 286.25
Hydrophobic surface: 426.456	Hydrophilic surface: 96.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02674870
PUBCHEM-ZINC00398720