MMsINC Database Search


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MMsINC code: MMs01439110

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CCNc1nc(nc2c1cccc2)-c1cccnc1)c1ccccc1OC

InChI:

InChI=1/C22H20N4O2/c1-27-19-10-4-5-11-20(19)28-14-13-24-22-17-8-2-3-9-18(17)25-21(26-22)16-7-6-12-23-15-16/h2-12,15H,13-14H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.129 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.56476	SlogP: 4.1913	Reactive groups: 0

Topological Properties
Globularity: 0.085316	Sterimol/B1: 2.3052	Sterimol/B2: 6.06878	Sterimol/B3: 6.46023
Sterimol/B4: 6.63978	Sterimol/L: 18.4897

Surface and Volume Properties
Accessible surface: 674.028	Positive charged surface: 455.635	Negative charged surface: 207.578	Volume: 360
Hydrophobic surface: 601.175	Hydrophilic surface: 72.853

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.