MMsINC Database Search


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MMsINC code: MMs02720402

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O=C(NCc1[nH]c2c(c1)cccc2)c1c(nn(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H22N4O/c1-18-24(26(31)27-17-21-16-20-12-8-9-15-23(20)28-21)25(19-10-4-2-5-11-19)29-30(18)22-13-6-3-7-14-22/h2-16,28H,17H2,1H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1786 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -6.60421	SlogP: 5.52542	Reactive groups: 0

Topological Properties
Globularity: 0.0801626	Sterimol/B1: 3.15644	Sterimol/B2: 3.7262	Sterimol/B3: 5.3714
Sterimol/B4: 9.82055	Sterimol/L: 18.3971

Surface and Volume Properties
Accessible surface: 713.559	Positive charged surface: 376.207	Negative charged surface: 331.678	Volume: 403.25
Hydrophobic surface: 634.676	Hydrophilic surface: 78.883

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.