MMsINC Database Search


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MMsINC code: MMs00729154

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

n1c(cc(nc1Nc1ccc(cc1)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3/c1-17-12-14-20(15-13-17)24-23-25-21(18-8-4-2-5-9-18)16-22(26-23)19-10-6-3-7-11-19/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)=79.2335 kcal/mol

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

Topological Properties
Globularity: 0.0155139	Sterimol/B1: 2.68989	Sterimol/B2: 2.98862	Sterimol/B3: 4.06525
Sterimol/B4: 8.60611	Sterimol/L: 17.4098

Surface and Volume Properties
Accessible surface: 609.047	Positive charged surface: 333.897	Negative charged surface: 265.446	Volume: 343.5
Hydrophobic surface: 555.991	Hydrophilic surface: 53.056

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.