MMsINC Database Search


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MMsINC code: MMs01853799

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(N(C)C)cc1)-c1ccccc1)C

InChI:

InChI=1/C22H22N4O2/c1-23(2)16-10-12-17(13-11-16)26-14-18-19(20(26)15-8-6-5-7-9-15)21(27)25(4)22(28)24(18)3/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1206 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.2096	SlogP: 3.8521	Reactive groups: 0

Topological Properties
Globularity: 0.0528642	Sterimol/B1: 1.969	Sterimol/B2: 2.99347	Sterimol/B3: 3.67874
Sterimol/B4: 10.4337	Sterimol/L: 16.7719

Surface and Volume Properties
Accessible surface: 628.606	Positive charged surface: 465.59	Negative charged surface: 163.016	Volume: 365.375
Hydrophobic surface: 554.448	Hydrophilic surface: 74.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.