MMsINC Database Search


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MMsINC code: MMs00787512

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)c1ccccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.353 kcal/mol

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

Topological Properties
Globularity: 0.017008	Sterimol/B1: 2.50013	Sterimol/B2: 2.83371	Sterimol/B3: 2.86694
Sterimol/B4: 11.3102	Sterimol/L: 16.5829

Surface and Volume Properties
Accessible surface: 615.115	Positive charged surface: 370.249	Negative charged surface: 244.865	Volume: 338.75
Hydrophobic surface: 520.767	Hydrophilic surface: 94.348

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.