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MMsINC code: MMs00927640

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CCC)c1cc(ccc1)C)C

InChI:

InChI=1/C22H24N2O3/c1-4-12-24(16-9-7-8-15(2)13-16)20(25)14-18-17-10-5-6-11-19(17)23(3)21(18)22(26)27/h5-11,13H,4,12,14H2,1-3H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7483 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -4.87993	SlogP: 3.19509	Reactive groups: 0

Topological Properties
Globularity: 0.192471	Sterimol/B1: 1.99473	Sterimol/B2: 4.96267	Sterimol/B3: 5.35586
Sterimol/B4: 10.1898	Sterimol/L: 15.4006

Surface and Volume Properties
Accessible surface: 634.266	Positive charged surface: 386.757	Negative charged surface: 243.867	Volume: 364.5
Hydrophobic surface: 529.063	Hydrophilic surface: 105.203

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00927639
CHEMDIV-ZINC04116220