MMsINC Database Search


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MMsINC code: MMs00453427

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

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

InChI:

InChI=1/C14H20N2O3/c1-2-3-9-15-14(19)16-12(13(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1389 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.73419	SlogP: 0.44687	Reactive groups: 1

Topological Properties
Globularity: 0.0763112	Sterimol/B1: 3.24965	Sterimol/B2: 3.60961	Sterimol/B3: 5.45304
Sterimol/B4: 6.13728	Sterimol/L: 14.1352

Surface and Volume Properties
Accessible surface: 523.49	Positive charged surface: 335.592	Negative charged surface: 187.898	Volume: 265
Hydrophobic surface: 370.36	Hydrophilic surface: 153.13

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:

MMs00453426
AURORAFEINCHEMIE-ZINC02428653