MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00866190

Type: Tautomer
Formula: C₂₃H₂₆N₂O₃

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCCN(C)C)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O3/c1-16-10-12-17(13-11-16)20-19(21(26)18-8-5-4-6-9-18)22(27)23(28)25(20)15-7-14-24(2)3/h4-6,8-13,20,27H,7,14-15H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7309 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -4.43618	SlogP: 3.62052	Reactive groups: 1

Topological Properties
Globularity: 0.245903	Sterimol/B1: 2.10185	Sterimol/B2: 2.73959	Sterimol/B3: 7.46385
Sterimol/B4: 11.3896	Sterimol/L: 15.7253

Surface and Volume Properties
Accessible surface: 678.857	Positive charged surface: 451.994	Negative charged surface: 226.863	Volume: 380.75
Hydrophobic surface: 570.482	Hydrophilic surface: 108.375

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:

MMs00866189
CHEMDIV-ZINC01458590