MMsINC Database Search


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MMsINC code: MMs00961208

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCn3c(nc4c3cccc4)C2)cc1

InChI:

InChI=1/C18H18N4O2/c1-24-14-8-6-13(7-9-14)19-18(23)21-10-11-22-16-5-3-2-4-15(16)20-17(22)12-21/h2-9H,10-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4119 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.43485	SlogP: 3.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0527882	Sterimol/B1: 2.43041	Sterimol/B2: 3.10713	Sterimol/B3: 4.96355
Sterimol/B4: 5.20329	Sterimol/L: 18.9739

Surface and Volume Properties
Accessible surface: 575.936	Positive charged surface: 390.835	Negative charged surface: 185.101	Volume: 305.25
Hydrophobic surface: 498.28	Hydrophilic surface: 77.656

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.