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MMsINC code: MMs03648307

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCC(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H20N2O3/c1-13(17(21)22)20-18(23)19-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,21,22)(H2,19,20,23)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6536 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -3.65966	SlogP: 1.2561	Reactive groups: 1

Topological Properties
Globularity: 0.0979992	Sterimol/B1: 3.08949	Sterimol/B2: 3.1959	Sterimol/B3: 4.21203
Sterimol/B4: 8.25515	Sterimol/L: 16.028

Surface and Volume Properties
Accessible surface: 584.056	Positive charged surface: 327.049	Negative charged surface: 257.007	Volume: 310.75
Hydrophobic surface: 428.166	Hydrophilic surface: 155.89

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:

MMs03648306
PUBCHEM-ZINC06267170