MMsINC Database Search


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MMsINC code: MMs02008309

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)c1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C22H20N4O2/c1-2-28-19-10-4-16(5-11-19)14-21(27)24-18-8-6-17(7-9-18)20-15-26-13-3-12-23-22(26)25-20/h3-13,15H,2,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.527 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.86733	SlogP: 4.31657	Reactive groups: 0

Topological Properties
Globularity: 0.0322704	Sterimol/B1: 2.3633	Sterimol/B2: 2.66041	Sterimol/B3: 4.59613
Sterimol/B4: 7.84835	Sterimol/L: 22.1553

Surface and Volume Properties
Accessible surface: 675.548	Positive charged surface: 427.726	Negative charged surface: 247.822	Volume: 360.375
Hydrophobic surface: 518.747	Hydrophilic surface: 156.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.