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MMsINC code: MMs00931807

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H24N2O3/c1-5-24(16-11-10-14(2)15(3)12-16)20(25)13-18-17-8-6-7-9-19(17)23(4)21(18)22(26)27/h6-12H,5,13H2,1-4H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7622 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.15208	SlogP: 3.11341	Reactive groups: 0

Topological Properties
Globularity: 0.165248	Sterimol/B1: 2.57205	Sterimol/B2: 4.63949	Sterimol/B3: 5.95976
Sterimol/B4: 8.52112	Sterimol/L: 16.304

Surface and Volume Properties
Accessible surface: 624.837	Positive charged surface: 378.815	Negative charged surface: 242.372	Volume: 364.125
Hydrophobic surface: 520.373	Hydrophilic surface: 104.464

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:

MMs00931806
CHEMDIV-ZINC04192570