MMsINC Database Search


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MMsINC code: MMs01457176

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O=C1N(CC(=O)NCCOC)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C16H21N3O4/c1-11-4-6-12(7-5-11)16(2)14(21)19(15(22)18-16)10-13(20)17-8-9-23-3/h4-7H,8-10H2,1-3H3,(H,17,20)(H,18,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.843 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -2.91873	SlogP: 0.83612	Reactive groups: 0

Topological Properties
Globularity: 0.0487145	Sterimol/B1: 2.5484	Sterimol/B2: 3.69961	Sterimol/B3: 4.34213
Sterimol/B4: 6.01533	Sterimol/L: 18.6354

Surface and Volume Properties
Accessible surface: 595.739	Positive charged surface: 411.732	Negative charged surface: 184.008	Volume: 304.5
Hydrophobic surface: 442.339	Hydrophilic surface: 153.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.