MMsINC Database Search


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MMsINC code: MMs01661151

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)/C(=N/Nc1ccccc1)/Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H20N4O/c1-27-18-13-11-16(12-14-18)21(26-25-17-7-3-2-4-8-17)15-22-23-19-9-5-6-10-20(19)24-22/h2-14,25H,15H2,1H3,(H,23,24)/b26-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.503 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.43698	SlogP: 4.63037	Reactive groups: 0

Topological Properties
Globularity: 0.0438791	Sterimol/B1: 3.09917	Sterimol/B2: 3.56086	Sterimol/B3: 4.22893
Sterimol/B4: 7.78377	Sterimol/L: 18.1168

Surface and Volume Properties
Accessible surface: 632.571	Positive charged surface: 395.504	Negative charged surface: 237.067	Volume: 354.875
Hydrophobic surface: 572.647	Hydrophilic surface: 59.924

Pharmacophoric Properties
Hydrogen bond donors: 3	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.