MMsINC Database Search


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MMsINC code: MMs02227265

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

[O-][n+]1nc(cc(N(C)c2ccccc2)c1-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.033 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.99448	SlogP: 4.8169	Reactive groups: 0

Topological Properties
Globularity: 0.121558	Sterimol/B1: 2.08971	Sterimol/B2: 5.19582	Sterimol/B3: 6.59543
Sterimol/B4: 6.86619	Sterimol/L: 15.8242

Surface and Volume Properties
Accessible surface: 601.654	Positive charged surface: 323.084	Negative charged surface: 271.164	Volume: 348.875
Hydrophobic surface: 551.31	Hydrophilic surface: 50.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.