MMsINC Database Search


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MMsINC code: MMs00419822

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C16H21N3O3/c1-16(2,3)19-9-11(8-13(19)20)15(22)18-12-6-4-10(5-7-12)14(17)21/h4-7,11H,8-9H2,1-3H3,(H2,17,21)(H,18,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8876 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.67454	SlogP: 1.371	Reactive groups: 0

Topological Properties
Globularity: 0.0669678	Sterimol/B1: 2.36855	Sterimol/B2: 2.46614	Sterimol/B3: 4.95219
Sterimol/B4: 6.38581	Sterimol/L: 16.0224

Surface and Volume Properties
Accessible surface: 534.393	Positive charged surface: 348.927	Negative charged surface: 185.466	Volume: 295.5
Hydrophobic surface: 325.957	Hydrophilic surface: 208.436

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.