MMsINC Database Search


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MMsINC code: MMs00805003

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H17N3O/c1-16-9-12-18(13-10-16)25-21(14-11-17-6-4-5-15-23-17)24-20-8-3-2-7-19(20)22(25)26/h2-15H,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7394 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.55174	SlogP: 4.79382	Reactive groups: 0

Topological Properties
Globularity: 0.0519318	Sterimol/B1: 2.48777	Sterimol/B2: 3.60492	Sterimol/B3: 3.65183
Sterimol/B4: 11.5175	Sterimol/L: 15.783

Surface and Volume Properties
Accessible surface: 611.881	Positive charged surface: 361.847	Negative charged surface: 250.034	Volume: 336.875
Hydrophobic surface: 558.97	Hydrophilic surface: 52.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.