MMsINC Database Search


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MMsINC code: MMs02914609

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C23H19N3O/c1-16-6-4-8-18(12-16)22-13-20(19-9-2-3-10-21(19)26-22)23(27)25-15-17-7-5-11-24-14-17/h2-14H,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7311 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.49841	SlogP: 4.80162	Reactive groups: 0

Topological Properties
Globularity: 0.0331996	Sterimol/B1: 3.33362	Sterimol/B2: 3.44419	Sterimol/B3: 3.77078
Sterimol/B4: 10.5453	Sterimol/L: 15.687

Surface and Volume Properties
Accessible surface: 639.115	Positive charged surface: 384.465	Negative charged surface: 244.479	Volume: 351.25
Hydrophobic surface: 567.215	Hydrophilic surface: 71.9

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.