MMsINC Database Search


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MMsINC code: MMs02352936

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)[O-])C(NC1)(C)C

InChI:

InChI=1/C14H18N2O3/c1-14(2)15-9-12(17)16(14)11(13(18)19)8-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3,(H,18,19)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4556 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -2.36894	SlogP: -0.48453	Reactive groups: 0

Topological Properties
Globularity: 0.353571	Sterimol/B1: 2.21707	Sterimol/B2: 3.44225	Sterimol/B3: 5.76664
Sterimol/B4: 6.15214	Sterimol/L: 11.2052

Surface and Volume Properties
Accessible surface: 446.353	Positive charged surface: 269.758	Negative charged surface: 176.594	Volume: 255
Hydrophobic surface: 302.413	Hydrophilic surface: 143.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02352935
NCID-ZINC01729796