MMsINC Database Search


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MMsINC code: MMs01456502

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C15H19N3O4/c1-15(11-6-4-3-5-7-11)13(20)18(14(21)17-15)10-12(19)16-8-9-22-2/h3-7H,8-10H2,1-2H3,(H,16,19)(H,17,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9726 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -2.44481	SlogP: 0.5277	Reactive groups: 0

Topological Properties
Globularity: 0.0569487	Sterimol/B1: 2.28431	Sterimol/B2: 2.34203	Sterimol/B3: 5.63546
Sterimol/B4: 6.18055	Sterimol/L: 17.5414

Surface and Volume Properties
Accessible surface: 561.506	Positive charged surface: 382.828	Negative charged surface: 178.678	Volume: 288
Hydrophobic surface: 412.301	Hydrophilic surface: 149.205

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.