MMsINC Database Search


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MMsINC code: MMs00515507

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(N(CC)CC)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H24N4O2/c1-4-25(5-2)22(28)19-15-23-26(18-9-7-6-8-10-18)20(19)24-21(27)17-13-11-16(3)12-14-17/h6-15H,4-5H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.05 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.98852	SlogP: 3.91502	Reactive groups: 0

Topological Properties
Globularity: 0.101547	Sterimol/B1: 2.44576	Sterimol/B2: 4.06394	Sterimol/B3: 5.74227
Sterimol/B4: 10.1358	Sterimol/L: 14.8729

Surface and Volume Properties
Accessible surface: 646.109	Positive charged surface: 395.05	Negative charged surface: 251.059	Volume: 375.375
Hydrophobic surface: 559.331	Hydrophilic surface: 86.778

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.