MMsINC Database Search


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

MMsINC code: MMs00303325

Type: Tautomer
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC1=C(C(=O)C)C(N(Cc2cccnc2)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H22N2O3/c1-13(2)16-6-8-17(9-7-16)19-18(14(3)24)20(25)21(26)23(19)12-15-5-4-10-22-11-15/h4-11,13,19,25H,12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.651 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.11618	SlogP: 4.0515	Reactive groups: 1

Topological Properties
Globularity: 0.189572	Sterimol/B1: 2.4639	Sterimol/B2: 4.42689	Sterimol/B3: 5.32852
Sterimol/B4: 8.04111	Sterimol/L: 13.0079

Surface and Volume Properties
Accessible surface: 547.926	Positive charged surface: 361.91	Negative charged surface: 186.016	Volume: 341.375
Hydrophobic surface: 384.11	Hydrophilic surface: 163.816

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:

MMs00303324
ASINEX-ZINC04095209