MMsINC Database Search


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MMsINC code: MMs00930772

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1N(c2ccc(cc2)CC)C(=Nc2c1cccc2)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C22H24N4O2/c1-2-15-7-9-17(10-8-15)26-21(28)18-5-3-4-6-19(18)24-22(26)25-13-11-16(12-14-25)20(23)27/h3-10,16H,2,11-14H2,1H3,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1588 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -5.22111	SlogP: 3.09417	Reactive groups: 0

Topological Properties
Globularity: 0.105195	Sterimol/B1: 2.1104	Sterimol/B2: 3.48674	Sterimol/B3: 3.86422
Sterimol/B4: 11.0356	Sterimol/L: 16.0064

Surface and Volume Properties
Accessible surface: 633.914	Positive charged surface: 420.713	Negative charged surface: 213.201	Volume: 365.125
Hydrophobic surface: 466.338	Hydrophilic surface: 167.576

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.