MMsINC Database Search


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MMsINC code: MMs01034393

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(N1CCc2c1cccc2)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C22H18N4O/c27-22(25-15-12-17-8-4-5-11-20(17)25)19-16-23-26(18-9-2-1-3-10-18)21(19)24-13-6-7-14-24/h1-11,13-14,16H,12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.239 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -4.05901	SlogP: 3.86587	Reactive groups: 0

Topological Properties
Globularity: 0.0243171	Sterimol/B1: 2.67715	Sterimol/B2: 3.30286	Sterimol/B3: 3.53958
Sterimol/B4: 6.69787	Sterimol/L: 17.7241

Surface and Volume Properties
Accessible surface: 590.651	Positive charged surface: 340.16	Negative charged surface: 250.491	Volume: 342.625
Hydrophobic surface: 537.969	Hydrophilic surface: 52.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.