MMsINC Database Search


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MMsINC code: MMs00794909

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C21H19N3O2/c22-20(18-12-14-23-15-13-18)24-26-21(25)19-9-5-4-8-17(19)11-10-16-6-2-1-3-7-16/h1-9,12-15H,10-11H2,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.408 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.16139	SlogP: 3.34404	Reactive groups: 0

Topological Properties
Globularity: 0.0181775	Sterimol/B1: 2.49462	Sterimol/B2: 2.84663	Sterimol/B3: 2.85058
Sterimol/B4: 11.2547	Sterimol/L: 16.6247

Surface and Volume Properties
Accessible surface: 620.779	Positive charged surface: 378.22	Negative charged surface: 242.559	Volume: 339.875
Hydrophobic surface: 526.153	Hydrophilic surface: 94.626

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.