MMsINC Database Search


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MMsINC code: MMs00008092

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C1N(N(C)C(C)=C1CC=1C(=O)N(N(C)C=1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.886 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.2734	SlogP: 3.7117	Reactive groups: 0

Topological Properties
Globularity: 0.140467	Sterimol/B1: 2.22167	Sterimol/B2: 2.98575	Sterimol/B3: 5.70394
Sterimol/B4: 7.96886	Sterimol/L: 17.7667

Surface and Volume Properties
Accessible surface: 648.006	Positive charged surface: 418.862	Negative charged surface: 229.144	Volume: 387.25
Hydrophobic surface: 606.571	Hydrophilic surface: 41.435

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.