MMsINC Database Search


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MMsINC code: MMs01347461

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O=C1N(CC(=O)NCCOC)C(=O)NC12CCc1c2cccc1

InChI:

InChI=1/C16H19N3O4/c1-23-9-8-17-13(20)10-19-14(21)16(18-15(19)22)7-6-11-4-2-3-5-12(11)16/h2-5H,6-10H2,1H3,(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)=42.927 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.50324	SlogP: 0.45397	Reactive groups: 0

Topological Properties
Globularity: 0.0790422	Sterimol/B1: 2.51493	Sterimol/B2: 3.79693	Sterimol/B3: 4.91806
Sterimol/B4: 6.26515	Sterimol/L: 17.6862

Surface and Volume Properties
Accessible surface: 572.847	Positive charged surface: 401.055	Negative charged surface: 171.792	Volume: 293.375
Hydrophobic surface: 433.499	Hydrophilic surface: 139.348

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.