MMsINC Database Search


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MMsINC code: MMs00647482

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(C)c1cc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C23H19N3O/c1-15-10-12-17(13-11-15)22-25-21-9-4-3-8-20(21)23(26-22)24-19-7-5-6-18(14-19)16(2)27/h3-14H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6931 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -7.53785	SlogP: 5.55142	Reactive groups: 0

Topological Properties
Globularity: 0.0329075	Sterimol/B1: 2.18145	Sterimol/B2: 2.95201	Sterimol/B3: 3.65539
Sterimol/B4: 12.5471	Sterimol/L: 15.7204

Surface and Volume Properties
Accessible surface: 621.464	Positive charged surface: 342	Negative charged surface: 269.584	Volume: 353.125
Hydrophobic surface: 538.071	Hydrophilic surface: 83.393

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

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Ions/Tautomers related molecules: no related molecules available.