MMsINC Database Search


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MMsINC code: MMs03252394

Type: Neutral
Formula: C₂₂H₁₉N₃

SMILES:

n1nn(c2c1cccc2)\C(=C/c1ccc(cc1)C)\Cc1ccccc1

InChI:

InChI=1/C22H19N3/c1-17-11-13-19(14-12-17)16-20(15-18-7-3-2-4-8-18)25-22-10-6-5-9-21(22)23-24-25/h2-14,16H,15H2,1H3/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.463 kcal/mol

Physical Properties
Molecular Weight: 325.415 g/mol	logS: -5.69323	SlogP: 4.98049	Reactive groups: 0

Topological Properties
Globularity: 0.133028	Sterimol/B1: 3.16137	Sterimol/B2: 3.49636	Sterimol/B3: 4.49096
Sterimol/B4: 8.92964	Sterimol/L: 14.8133

Surface and Volume Properties
Accessible surface: 583.75	Positive charged surface: 318.875	Negative charged surface: 264.875	Volume: 336.5
Hydrophobic surface: 544.146	Hydrophilic surface: 39.604

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.