MMsINC Database Search


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MMsINC code: MMs00346908

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O=C(Nc1ccccc1C(=O)N)c1cccnc1N1CCCCC1

InChI:

InChI=1/C18H20N4O2/c19-16(23)13-7-2-3-9-15(13)21-18(24)14-8-6-10-20-17(14)22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-12H2,(H2,19,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.357 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.34167	SlogP: 2.4231	Reactive groups: 0

Topological Properties
Globularity: 0.0679634	Sterimol/B1: 2.62273	Sterimol/B2: 3.20489	Sterimol/B3: 4.19239
Sterimol/B4: 9.04795	Sterimol/L: 14.5544

Surface and Volume Properties
Accessible surface: 561.88	Positive charged surface: 397.961	Negative charged surface: 163.919	Volume: 311.875
Hydrophobic surface: 439.091	Hydrophilic surface: 122.789

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.