MMsINC Database Search


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

MMsINC code: MMs01764396

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C1N(N=C(C1)c1ccccc1O)C(=O)c1ccccc1

InChI:

InChI=1/C24H22N2O4/c1-29-22-13-12-17(14-23(22)30-2)20-15-19(18-10-6-7-11-21(18)27)25-26(20)24(28)16-8-4-3-5-9-16/h3-14,20,27H,15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.842 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.26843	SlogP: 4.4964	Reactive groups: 0

Topological Properties
Globularity: 0.19143	Sterimol/B1: 2.01957	Sterimol/B2: 7.27444	Sterimol/B3: 7.27501
Sterimol/B4: 7.42523	Sterimol/L: 15.2775

Surface and Volume Properties
Accessible surface: 671.558	Positive charged surface: 447.033	Negative charged surface: 224.525	Volume: 383
Hydrophobic surface: 597.076	Hydrophilic surface: 74.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules: no related molecules available.