MMsINC Database Search


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MMsINC code: MMs02956917

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

n1c(cc(nc1Nc1ccccc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H19N3/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)25-23(26-22)24-20-10-6-3-7-11-20/h2-16H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2504 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -7.77408	SlogP: 5.86262	Reactive groups: 0

Topological Properties
Globularity: 0.0142769	Sterimol/B1: 2.77099	Sterimol/B2: 2.90388	Sterimol/B3: 4.94468
Sterimol/B4: 7.84338	Sterimol/L: 17.2478

Surface and Volume Properties
Accessible surface: 615.391	Positive charged surface: 334.56	Negative charged surface: 269.977	Volume: 346.375
Hydrophobic surface: 561.485	Hydrophilic surface: 53.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.