MMsINC Database Search


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MMsINC code: MMs03075561

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CCC(=O)NCCCCC

InChI:

InChI=1/C16H21N3O3/c1-2-3-6-10-17-14(20)9-11-19-16(22)13-8-5-4-7-12(13)15(21)18-19/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4884 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.44582	SlogP: 1.4837	Reactive groups: 0

Topological Properties
Globularity: 0.0335706	Sterimol/B1: 2.9426	Sterimol/B2: 3.8614	Sterimol/B3: 3.99467
Sterimol/B4: 4.86353	Sterimol/L: 20.3282

Surface and Volume Properties
Accessible surface: 582.408	Positive charged surface: 394.103	Negative charged surface: 188.305	Volume: 295.75
Hydrophobic surface: 413.341	Hydrophilic surface: 169.067

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: no related molecules available.