MMsINC Database Search


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MMsINC code: MMs01108597

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

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

InChI:

InChI=1/C21H19N3O2/c1-16(17-9-8-14-22-15-17)23-24-20(25)21(26,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,26H,1H3,(H,24,25)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.225 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.15153	SlogP: 3.1694	Reactive groups: 0

Topological Properties
Globularity: 0.149964	Sterimol/B1: 2.1816	Sterimol/B2: 4.74727	Sterimol/B3: 6.30698
Sterimol/B4: 6.61221	Sterimol/L: 16.1014

Surface and Volume Properties
Accessible surface: 612.795	Positive charged surface: 365.483	Negative charged surface: 247.313	Volume: 338.875
Hydrophobic surface: 538.249	Hydrophilic surface: 74.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.