MMsINC Database Search


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MMsINC code: MMs01450051

Type: Tautomer
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C)CC(=O)c1cc(n(C)c1C)C

InChI:

InChI=1/C24H23N3O3/c1-15-12-20(16(2)26(15)4)23(28)14-30-24(29)18-10-11-22-21(13-18)25-17(3)27(22)19-8-6-5-7-9-19/h5-13H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.366 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -4.95973	SlogP: 4.68816	Reactive groups: 0

Topological Properties
Globularity: 0.0146927	Sterimol/B1: 3.14407	Sterimol/B2: 3.38642	Sterimol/B3: 3.47192
Sterimol/B4: 6.77371	Sterimol/L: 20.4524

Surface and Volume Properties
Accessible surface: 711.378	Positive charged surface: 434.766	Negative charged surface: 276.612	Volume: 394.625
Hydrophobic surface: 608.465	Hydrophilic surface: 102.913

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01450050
ENAMINE-ZINC03450349