MMsINC Database Search


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MMsINC code: MMs01457683

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)NCC=C)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C16H19N3O3/c1-3-10-17-13(20)11-19-14(21)16(4-2,18-15(19)22)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,17,20)(H,18,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3946 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.00017	SlogP: 1.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0943026	Sterimol/B1: 2.10696	Sterimol/B2: 3.19809	Sterimol/B3: 4.55459
Sterimol/B4: 8.98036	Sterimol/L: 15.0061

Surface and Volume Properties
Accessible surface: 550.224	Positive charged surface: 326.944	Negative charged surface: 223.28	Volume: 291.375
Hydrophobic surface: 351.386	Hydrophilic surface: 198.838

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.