MMsINC Database Search


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

NCID-ZINC01574546

MMsINC code: MMs02233659

Type: Tautomer
Formula: C₂₅H₂₄N₂O₄

SMILES:

O(Cc1ccccc1)c1cc(N\C=C(\NC(=O)c2ccccc2)/C(OCC)=O)ccc1

InChI:

InChI=1/C25H24N2O4/c1-2-30-25(29)23(27-24(28)20-12-7-4-8-13-20)17-26-21-14-9-15-22(16-21)31-18-19-10-5-3-6-11-19/h3-17,26H,2,18H2,1H3,(H,27,28)/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.54 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -6.01359	SlogP: 4.7784	Reactive groups: 0

Topological Properties
Globularity: 0.0335903	Sterimol/B1: 3.27238	Sterimol/B2: 4.11121	Sterimol/B3: 4.1672
Sterimol/B4: 9.4008	Sterimol/L: 20.8

Surface and Volume Properties
Accessible surface: 760.057	Positive charged surface: 434.426	Negative charged surface: 325.631	Volume: 407.875
Hydrophobic surface: 658.57	Hydrophilic surface: 101.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs02233658
NCID-ZINC01574546