MMsINC Database Search


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MMsINC code: MMs00175020

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(NC(=O)C)cc1)C(C)C

InChI:

InChI=1/C16H21N3O3/c1-10(2)19-9-12(8-15(19)21)16(22)18-14-6-4-13(5-7-14)17-11(3)20/h4-7,10,12H,8-9H2,1-3H3,(H,17,20)(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.537 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.30466	SlogP: 1.8404	Reactive groups: 0

Topological Properties
Globularity: 0.0404672	Sterimol/B1: 2.44484	Sterimol/B2: 3.52171	Sterimol/B3: 3.76891
Sterimol/B4: 7.29334	Sterimol/L: 16.981

Surface and Volume Properties
Accessible surface: 561.732	Positive charged surface: 370.655	Negative charged surface: 191.077	Volume: 295.75
Hydrophobic surface: 412.559	Hydrophilic surface: 149.173

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.