MMsINC Database Search


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MMsINC code: MMs01952824

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)CCc1ccccc1)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8012 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.4782	SlogP: 2.67661	Reactive groups: 0

Topological Properties
Globularity: 0.0854659	Sterimol/B1: 2.50737	Sterimol/B2: 2.83104	Sterimol/B3: 5.90274
Sterimol/B4: 8.6965	Sterimol/L: 18.0033

Surface and Volume Properties
Accessible surface: 640.526	Positive charged surface: 396.154	Negative charged surface: 244.372	Volume: 366.625
Hydrophobic surface: 508.024	Hydrophilic surface: 132.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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.