MMsINC Database Search


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MMsINC code: MMs03498507

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCC(C)C)Cc1ccccc1

InChI:

InChI=1/C14H20N2O3/c1-10(2)9-15-14(19)16-12(13(17)18)8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4709 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.42074	SlogP: 0.30277	Reactive groups: 1

Topological Properties
Globularity: 0.0880226	Sterimol/B1: 2.96628	Sterimol/B2: 4.04082	Sterimol/B3: 4.83033
Sterimol/B4: 6.50374	Sterimol/L: 13.1833

Surface and Volume Properties
Accessible surface: 522.412	Positive charged surface: 323.436	Negative charged surface: 198.977	Volume: 265.625
Hydrophobic surface: 353.558	Hydrophilic surface: 168.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03498506
PUBCHEM-ZINC06023234