MMsINC Database Search


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MMsINC code: MMs02613837

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

o1cccc1CNC(=O)c1ccc(nc1)-c1cn(nc1)Cc1ccccc1

InChI:

InChI=1/C21H18N4O2/c26-21(23-13-19-7-4-10-27-19)17-8-9-20(22-11-17)18-12-24-25(15-18)14-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.867 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.28547	SlogP: 4.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0363343	Sterimol/B1: 2.36131	Sterimol/B2: 3.96434	Sterimol/B3: 5.35974
Sterimol/B4: 6.10565	Sterimol/L: 20.0905

Surface and Volume Properties
Accessible surface: 660.38	Positive charged surface: 386.497	Negative charged surface: 273.883	Volume: 347.875
Hydrophobic surface: 549.302	Hydrophilic surface: 111.078

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.