MMsINC Database Search


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MMsINC code: MMs01351191

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(N(C)C(C)=C1\N=C\1/c2c(N(C(C)C)C/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C22H22N4O2/c1-14(2)25-18-13-9-8-12-17(18)20(21(25)27)23-19-15(3)24(4)26(22(19)28)16-10-6-5-7-11-16/h5-14H,1-4H3/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.743 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.14035	SlogP: 3.3558	Reactive groups: 0

Topological Properties
Globularity: 0.137694	Sterimol/B1: 2.4244	Sterimol/B2: 3.79373	Sterimol/B3: 5.25287
Sterimol/B4: 7.33824	Sterimol/L: 17.2897

Surface and Volume Properties
Accessible surface: 630.983	Positive charged surface: 372.183	Negative charged surface: 258.8	Volume: 367.25
Hydrophobic surface: 511.87	Hydrophilic surface: 119.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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.