MMsINC Database Search


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MMsINC code: MMs02692381

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1CC(Cc2nc(ncc12)NC(=O)c1ccccc1N)(C)C

InChI:

InChI=1/C17H18N4O2/c1-17(2)7-13-11(14(22)8-17)9-19-16(20-13)21-15(23)10-5-3-4-6-12(10)18/h3-6,9H,7-8,18H2,1-2H3,(H,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1265 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.33618	SlogP: 2.46617	Reactive groups: 0

Topological Properties
Globularity: 0.0277384	Sterimol/B1: 1.969	Sterimol/B2: 4.35216	Sterimol/B3: 4.75711
Sterimol/B4: 4.97573	Sterimol/L: 17.0341

Surface and Volume Properties
Accessible surface: 545.803	Positive charged surface: 357.769	Negative charged surface: 188.034	Volume: 293.25
Hydrophobic surface: 355.506	Hydrophilic surface: 190.297

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.