MMsINC Database Search


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MMsINC code: MMs02156636

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(C)(C)C

InChI:

InChI=1/C22H22N4O2/c1-22(2,3)17-11-15(20(27)25-18-6-4-8-23-13-18)10-16(12-17)21(28)26-19-7-5-9-24-14-19/h4-14H,1-3H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.968 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.82816	SlogP: 4.2787	Reactive groups: 0

Topological Properties
Globularity: 0.0462118	Sterimol/B1: 2.36682	Sterimol/B2: 2.57445	Sterimol/B3: 4.87723
Sterimol/B4: 10.7291	Sterimol/L: 16.8723

Surface and Volume Properties
Accessible surface: 658.074	Positive charged surface: 448.051	Negative charged surface: 210.023	Volume: 365.875
Hydrophobic surface: 504.044	Hydrophilic surface: 154.03

Pharmacophoric Properties
Hydrogen bond donors: 2	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.