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MMsINC code: MMs00153016

Type: Tautomer
Formula: C₂₂H₂₄N₂O₃

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCCN(C)C)C1=O)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-23(2)14-9-15-24-19(16-10-5-3-6-11-16)18(21(26)22(24)27)20(25)17-12-7-4-8-13-17/h3-8,10-13,19,26H,9,14-15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3103 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -3.96226	SlogP: 3.3121	Reactive groups: 1

Topological Properties
Globularity: 0.207503	Sterimol/B1: 3.80014	Sterimol/B2: 5.09808	Sterimol/B3: 5.45122
Sterimol/B4: 8.53666	Sterimol/L: 15.8293

Surface and Volume Properties
Accessible surface: 644.468	Positive charged surface: 428.281	Negative charged surface: 216.187	Volume: 362.75
Hydrophobic surface: 537.668	Hydrophilic surface: 106.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00153015
ASINEX-ZINC00717086