MMsINC Database Search


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MMsINC code: MMs03513786

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccn1

InChI:

InChI=1/C22H18N4O2/c1-2-28-16-10-8-15(9-11-16)20-14-18(17-6-3-4-7-19(17)25-20)21(27)26-22-23-12-5-13-24-22/h3-14H,2H2,1H3,(H,23,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5525 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.22078	SlogP: 4.3428	Reactive groups: 0

Topological Properties
Globularity: 0.00385974	Sterimol/B1: 2.38464	Sterimol/B2: 2.38758	Sterimol/B3: 5.32152
Sterimol/B4: 9.37656	Sterimol/L: 18.0262

Surface and Volume Properties
Accessible surface: 654.255	Positive charged surface: 415.453	Negative charged surface: 227.15	Volume: 352.25
Hydrophobic surface: 535.516	Hydrophilic surface: 118.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.