MMsINC Database Search


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MMsINC code: MMs03688380

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N\N=C(\C)/c1ccc(N)cc1)c1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C20H24N4O2/c1-13(2)12-19(25)22-18-10-6-16(7-11-18)20(26)24-23-14(3)15-4-8-17(21)9-5-15/h4-11,13H,12,21H2,1-3H3,(H,22,25)(H,24,26)/b23-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.321 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -5.00685	SlogP: 3.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0335251	Sterimol/B1: 2.80569	Sterimol/B2: 3.93203	Sterimol/B3: 4.69478
Sterimol/B4: 7.53009	Sterimol/L: 18.0324

Surface and Volume Properties
Accessible surface: 656.36	Positive charged surface: 418.152	Negative charged surface: 238.208	Volume: 353
Hydrophobic surface: 456.466	Hydrophilic surface: 199.894

Pharmacophoric Properties
Hydrogen bond donors: 3	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.