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MMsINC code: MMs00473467

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccccc1CC)Cc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-2-14-10-6-7-11-15(14)19-18(23)20-16(17(21)22)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5115 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.18954	SlogP: 1.73164	Reactive groups: 0

Topological Properties
Globularity: 0.15971	Sterimol/B1: 2.45596	Sterimol/B2: 4.1758	Sterimol/B3: 5.16158
Sterimol/B4: 7.21478	Sterimol/L: 12.8057

Surface and Volume Properties
Accessible surface: 554.967	Positive charged surface: 314.642	Negative charged surface: 240.326	Volume: 306.375
Hydrophobic surface: 420.81	Hydrophilic surface: 134.157

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:

MMs00473466
AURORAFEINCHEMIE-ZINC05277925