MMsINC Database Search


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MMsINC code: MMs02382884

Type: Neutral
Formula: C₂₃H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)C(C)(c1cccnc1)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.544 kcal/mol

Physical Properties
Molecular Weight: 337.426 g/mol	logS: -4.66715	SlogP: 5.3985	Reactive groups: 0

Topological Properties
Globularity: 0.281315	Sterimol/B1: 2.44336	Sterimol/B2: 5.25138	Sterimol/B3: 5.76915
Sterimol/B4: 6.93131	Sterimol/L: 14.4807

Surface and Volume Properties
Accessible surface: 558.64	Positive charged surface: 334.086	Negative charged surface: 222.048	Volume: 338
Hydrophobic surface: 446.662	Hydrophilic surface: 111.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.