MMsINC Database Search


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

MMsINC code: MMs00168551

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/h2-13,20,28H,14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.207 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -3.1646	SlogP: 3.6256	Reactive groups: 1

Topological Properties
Globularity: 0.0980001	Sterimol/B1: 4.10166	Sterimol/B2: 4.30213	Sterimol/B3: 4.63963
Sterimol/B4: 6.28282	Sterimol/L: 17.809

Surface and Volume Properties
Accessible surface: 610.167	Positive charged surface: 413.269	Negative charged surface: 196.898	Volume: 372.625
Hydrophobic surface: 460.193	Hydrophilic surface: 149.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00168552
ASINEX-ZINC00797949