MMsINC Database Search


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MMsINC code: MMs02614381

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(CCNc1nc(nc(c1)-c1ncccc1)-c1ccccc1)C

InChI:

InChI=1/C18H18N4O/c1-23-12-11-20-17-13-16(15-9-5-6-10-19-15)21-18(22-17)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7349 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.3296	SlogP: 3.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0173951	Sterimol/B1: 2.4187	Sterimol/B2: 3.53071	Sterimol/B3: 5.99936
Sterimol/B4: 8.69867	Sterimol/L: 15.4328

Surface and Volume Properties
Accessible surface: 598.05	Positive charged surface: 411.336	Negative charged surface: 180.751	Volume: 305.875
Hydrophobic surface: 516.326	Hydrophilic surface: 81.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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.