MMsINC Database Search


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MMsINC code: MMs02828393

Type: Neutral
Formula: C₂₂H₁₆N₄O₂

SMILES:

O=C1NNC(=O)c2c1c1c3c(n(c1c1n(c4c(c12)cccc4)C)C)cccc3

InChI:

InChI=1/C22H16N4O2/c1-25-13-9-5-3-7-11(13)15-17-18(22(28)24-23-21(17)27)16-12-8-4-6-10-14(12)26(2)20(16)19(15)25/h3-10H,1-2H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.186 kcal/mol

Physical Properties
Molecular Weight: 368.396 g/mol	logS: -5.99908	SlogP: 4.083	Reactive groups: 0

Topological Properties
Globularity: 0.00648703	Sterimol/B1: 1.969	Sterimol/B2: 2.34207	Sterimol/B3: 2.50769
Sterimol/B4: 9.50519	Sterimol/L: 15.5551

Surface and Volume Properties
Accessible surface: 548.433	Positive charged surface: 315.133	Negative charged surface: 208.663	Volume: 329.875
Hydrophobic surface: 425.627	Hydrophilic surface: 122.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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.