MMsINC Database Search


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MMsINC code: MMs02566621

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O1c2c(cc(cc2C)C)/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-14-10-15(2)22-19(11-14)20(13-21(28-22)18-8-6-5-7-9-18)26-27-23-24-16(3)12-17(4)25-23/h5-13H,1-4H3,(H,24,25,27)/b26-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7416 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.93018	SlogP: 4.95998	Reactive groups: 0

Topological Properties
Globularity: 0.0123195	Sterimol/B1: 2.20387	Sterimol/B2: 2.5491	Sterimol/B3: 3.39766
Sterimol/B4: 12.4598	Sterimol/L: 16.087

Surface and Volume Properties
Accessible surface: 681.328	Positive charged surface: 415.553	Negative charged surface: 265.775	Volume: 373
Hydrophobic surface: 622.995	Hydrophilic surface: 58.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.