MMsINC Database Search


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MMsINC code: MMs02611306

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-28-19-10-7-17(8-11-19)20-15-24-14-18-9-12-21(26-22(18)20)23(27)25-13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.385 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.25899	SlogP: 4.5018	Reactive groups: 0

Topological Properties
Globularity: 0.0871925	Sterimol/B1: 2.37069	Sterimol/B2: 2.75957	Sterimol/B3: 4.58325
Sterimol/B4: 9.45319	Sterimol/L: 15.2896

Surface and Volume Properties
Accessible surface: 604.406	Positive charged surface: 400.488	Negative charged surface: 194.581	Volume: 361.875
Hydrophobic surface: 518.127	Hydrophilic surface: 86.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.