MMsINC Database Search


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MMsINC code: MMs00875860

Type: Neutral
Formula: C₂₃H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1N(Cc1ccccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H21N3/c1-17-12-14-19(15-13-17)22-24-21-11-7-6-10-20(21)23(25-22)26(2)16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.705 kcal/mol

Physical Properties
Molecular Weight: 339.442 g/mol	logS: -7.30057	SlogP: 5.50802	Reactive groups: 0

Topological Properties
Globularity: 0.0437722	Sterimol/B1: 2.95037	Sterimol/B2: 3.09727	Sterimol/B3: 4.3258
Sterimol/B4: 9.81384	Sterimol/L: 17.3028

Surface and Volume Properties
Accessible surface: 620.301	Positive charged surface: 370.377	Negative charged surface: 241.033	Volume: 351.375
Hydrophobic surface: 592.04	Hydrophilic surface: 28.261

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.