MMsINC Database Search


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MMsINC code: MMs01024978

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)Nc2ccccc2C)C(=C1)C

InChI:

InChI=1/C22H22N4O2/c1-4-18(22(28)23-17-11-7-5-9-14(17)2)26-19-12-8-6-10-16(19)21-24-20(27)13-15(3)25(21)26/h5-13,18H,4H2,1-3H3,(H,23,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.441 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.27178	SlogP: 3.63992	Reactive groups: 0

Topological Properties
Globularity: 0.251226	Sterimol/B1: 2.4657	Sterimol/B2: 5.16398	Sterimol/B3: 6.64414
Sterimol/B4: 8.28101	Sterimol/L: 15.5862

Surface and Volume Properties
Accessible surface: 620.166	Positive charged surface: 338.849	Negative charged surface: 281.317	Volume: 362.625
Hydrophobic surface: 500.799	Hydrophilic surface: 119.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.