MMsINC Database Search


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MMsINC code: MMs00399976

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(NCc1ccncc1)C(=O)N\N=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N4O2/c1-13(2)16-5-3-14(4-6-16)12-21-22-18(24)17(23)20-11-15-7-9-19-10-8-15/h3-10,12-13H,11H2,1-2H3,(H,20,23)(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7453 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.95694	SlogP: 2.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0298866	Sterimol/B1: 2.37452	Sterimol/B2: 2.59562	Sterimol/B3: 4.87343
Sterimol/B4: 5.92764	Sterimol/L: 19.903

Surface and Volume Properties
Accessible surface: 625.74	Positive charged surface: 421.286	Negative charged surface: 204.453	Volume: 319.875
Hydrophobic surface: 433.529	Hydrophilic surface: 192.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.