MMsINC Database Search


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MMsINC code: MMs00999419

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1cc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc(OC)c1

InChI:

InChI=1/C23H21N3O2/c1-15-7-6-8-16(11-15)22-25-21-10-5-4-9-20(21)23(26-22)24-17-12-18(27-2)14-19(13-17)28-3/h4-14H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.17 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.32634	SlogP: 5.36602	Reactive groups: 0

Topological Properties
Globularity: 0.0418985	Sterimol/B1: 2.75875	Sterimol/B2: 2.85525	Sterimol/B3: 3.83651
Sterimol/B4: 11.2953	Sterimol/L: 15.9791

Surface and Volume Properties
Accessible surface: 635.257	Positive charged surface: 413.484	Negative charged surface: 212.053	Volume: 364.375
Hydrophobic surface: 579.603	Hydrophilic surface: 55.654

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.