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MMsINC code: MMs00838632

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CCC)c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O3/c1-3-11-23(15-8-6-7-14(2)12-15)19(24)13-17-16-9-4-5-10-18(16)22-20(17)21(25)26/h4-10,12,22H,3,11,13H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.069 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.98592	SlogP: 2.82549	Reactive groups: 0

Topological Properties
Globularity: 0.166631	Sterimol/B1: 1.9934	Sterimol/B2: 4.69922	Sterimol/B3: 5.60786
Sterimol/B4: 10.2005	Sterimol/L: 15.5115

Surface and Volume Properties
Accessible surface: 612.573	Positive charged surface: 350.586	Negative charged surface: 258.149	Volume: 347.375
Hydrophobic surface: 475.127	Hydrophilic surface: 137.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00838631
CHEMDIV-ZINC00201586