MMsINC Database Search


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MMsINC code: MMs02713323

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(CC)c1ccc(cc1)-c1cn(nc1N)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H18N4O2/c1-2-24-15-10-8-13(9-11-15)16-12-22(21-17(16)19)18(23)20-14-6-4-3-5-7-14/h3-12H,2H2,1H3,(H2,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9297 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.60343	SlogP: 3.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0202799	Sterimol/B1: 2.57785	Sterimol/B2: 3.58011	Sterimol/B3: 3.58091
Sterimol/B4: 5.48328	Sterimol/L: 20.7121

Surface and Volume Properties
Accessible surface: 604.72	Positive charged surface: 373.574	Negative charged surface: 231.146	Volume: 312.375
Hydrophobic surface: 432.235	Hydrophilic surface: 172.485

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.