MMsINC Database Search


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MMsINC code: MMs01610375

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\c1ccc(cc1)C(=O)N)Cc1ccccc1

InChI:

InChI=1/C22H17N3O2/c23-21(26)16-10-12-17(13-11-16)24-20-18-8-4-5-9-19(18)25(22(20)27)14-15-6-2-1-3-7-15/h1-13H,14H2,(H2,23,26)/b24-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.34 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.87338	SlogP: 3.7195	Reactive groups: 0

Topological Properties
Globularity: 0.0977467	Sterimol/B1: 2.32253	Sterimol/B2: 3.40736	Sterimol/B3: 5.67172
Sterimol/B4: 6.61363	Sterimol/L: 16.9378

Surface and Volume Properties
Accessible surface: 592.077	Positive charged surface: 332.003	Negative charged surface: 260.075	Volume: 340.5
Hydrophobic surface: 426.6	Hydrophilic surface: 165.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.