MMsINC Database Search


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MMsINC code: MMs01175913

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(NC(C)c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C23H21N3O/c1-16(17-8-4-3-5-9-17)24-23-20-10-6-7-11-21(20)25-22(26-23)18-12-14-19(27-2)15-13-18/h3-16H,1-2H3,(H,24,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1855 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.07329	SlogP: 5.574	Reactive groups: 0

Topological Properties
Globularity: 0.0444267	Sterimol/B1: 2.10483	Sterimol/B2: 4.4244	Sterimol/B3: 5.15095
Sterimol/B4: 9.29664	Sterimol/L: 16.8748

Surface and Volume Properties
Accessible surface: 641.514	Positive charged surface: 380.748	Negative charged surface: 250.718	Volume: 359.5
Hydrophobic surface: 579.87	Hydrophilic surface: 61.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.