MMsINC Database Search


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MMsINC code: MMs01088964

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c26-21(19-11-5-2-6-12-19)25-20(14-18-10-7-13-23-15-18)22(27)24-16-17-8-3-1-4-9-17/h1-15H,16H2,(H,24,27)(H,25,26)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.361 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.55261	SlogP: 3.4353	Reactive groups: 0

Topological Properties
Globularity: 0.0808197	Sterimol/B1: 2.33788	Sterimol/B2: 2.78004	Sterimol/B3: 5.12845
Sterimol/B4: 9.48648	Sterimol/L: 16.4628

Surface and Volume Properties
Accessible surface: 624.391	Positive charged surface: 364.182	Negative charged surface: 260.209	Volume: 351.5
Hydrophobic surface: 550.791	Hydrophilic surface: 73.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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.