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MMsINC code: MMs00927633

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CC)c1ccccc1C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.163 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -4.69192	SlogP: 3.19509	Reactive groups: 0

Topological Properties
Globularity: 0.151199	Sterimol/B1: 3.08615	Sterimol/B2: 3.81396	Sterimol/B3: 5.36538
Sterimol/B4: 8.02325	Sterimol/L: 15.4333

Surface and Volume Properties
Accessible surface: 611.406	Positive charged surface: 362.004	Negative charged surface: 245.378	Volume: 364.625
Hydrophobic surface: 498.155	Hydrophilic surface: 113.251

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:

MMs00927632
CHEMDIV-ZINC04116202