MMsINC Database Search


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MMsINC code: MMs00307136

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O(CC)c1ccc(cc1)C1=NNC(=Nc2c1cc(cc2)CC)c1ccncc1

InChI:

InChI=1/C23H22N4O/c1-3-16-5-10-21-20(15-16)22(17-6-8-19(9-7-17)28-4-2)26-27-23(25-21)18-11-13-24-14-12-18/h5-15H,3-4H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.36 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.98657	SlogP: 4.47657	Reactive groups: 0

Topological Properties
Globularity: 0.0631155	Sterimol/B1: 2.31958	Sterimol/B2: 3.36184	Sterimol/B3: 3.9829
Sterimol/B4: 11.0975	Sterimol/L: 17.4504

Surface and Volume Properties
Accessible surface: 658.045	Positive charged surface: 445.903	Negative charged surface: 212.142	Volume: 369.625
Hydrophobic surface: 546.24	Hydrophilic surface: 111.805

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.