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PUBCHEM-ZINC00824561

MMsINC code: MMs02738907

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C1N2C(Nc3c1cccc3)C(C)(C)C(c1c2c(ccc1)C(=O)[O-])C(C)C

InChI:

InChI=1/C22H24N2O3/c1-12(2)17-14-9-7-10-15(20(26)27)18(14)24-19(25)13-8-5-6-11-16(13)23-21(24)22(17,3)4/h5-12,17,21,23H,1-4H3,(H,26,27)/p-1/t17-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.615 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.6396	SlogP: 3.2279	Reactive groups: 0

Topological Properties
Globularity: 0.18423	Sterimol/B1: 2.23918	Sterimol/B2: 3.22327	Sterimol/B3: 4.94228
Sterimol/B4: 9.3319	Sterimol/L: 13.7485

Surface and Volume Properties
Accessible surface: 561.613	Positive charged surface: 317.634	Negative charged surface: 243.979	Volume: 356.25
Hydrophobic surface: 403.609	Hydrophilic surface: 158.004

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

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:

MMs02738906
PUBCHEM-ZINC00824561