MMsINC Database Search


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MMsINC code: MMs02067076

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.452 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -1.56982	SlogP: 1.02422	Reactive groups: 0

Topological Properties
Globularity: 0.159501	Sterimol/B1: 2.06885	Sterimol/B2: 5.10345	Sterimol/B3: 5.95233
Sterimol/B4: 6.64601	Sterimol/L: 14.3989

Surface and Volume Properties
Accessible surface: 557.902	Positive charged surface: 413.701	Negative charged surface: 144.201	Volume: 300.625
Hydrophobic surface: 455.495	Hydrophilic surface: 102.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02067077
IFLAB-ZINC04939491