MMsINC Database Search


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

MMsINC code: MMs01770936

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-11-5-10-18(13-19)22(27)20-21(17-8-3-2-4-9-17)26(24(29)23(20)28)15-16-7-6-12-25-14-16/h2-14,20-21H,15H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.416 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.32108	SlogP: 3.6038	Reactive groups: 0

Topological Properties
Globularity: 0.155078	Sterimol/B1: 4.25492	Sterimol/B2: 4.54941	Sterimol/B3: 5.86963
Sterimol/B4: 6.05145	Sterimol/L: 17.732

Surface and Volume Properties
Accessible surface: 619.966	Positive charged surface: 398.215	Negative charged surface: 221.751	Volume: 378.125
Hydrophobic surface: 493.988	Hydrophilic surface: 125.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01770935
IBS-ZINC01479790