MMsINC Database Search


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MMsINC code: MMs01602891

Type: Neutral
Formula: C₂₃H₂₁N₃

SMILES:

[nH]1c2c(cccc2)c(\C=N\N(Cc2ccccc2)c2ccccc2)c1C

InChI:

InChI=1/C23H21N3/c1-18-22(21-14-8-9-15-23(21)25-18)16-24-26(20-12-6-3-7-13-20)17-19-10-4-2-5-11-19/h2-16,25H,17H2,1H3/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.709 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -5.45368	SlogP: 5.78342	Reactive groups: 0

Topological Properties
Globularity: 0.103228	Sterimol/B1: 2.60414	Sterimol/B2: 2.81547	Sterimol/B3: 4.9384
Sterimol/B4: 9.58069	Sterimol/L: 15.9486

Surface and Volume Properties
Accessible surface: 615.173	Positive charged surface: 357.502	Negative charged surface: 252.003	Volume: 351.75
Hydrophobic surface: 565.568	Hydrophilic surface: 49.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.