MMsINC Database Search


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MMsINC code: MMs00896655

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCCCOC)C)C(=C1)C

InChI:

InChI=1/C18H22N4O3/c1-12-11-16(23)20-17-14-7-4-5-8-15(14)22(21(12)17)13(2)18(24)19-9-6-10-25-3/h4-5,7-8,11,13H,6,9-10H2,1-3H3,(H,19,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.292 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.43009	SlogP: 1.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0905041	Sterimol/B1: 2.71528	Sterimol/B2: 3.94765	Sterimol/B3: 4.2114
Sterimol/B4: 9.09642	Sterimol/L: 17.2888

Surface and Volume Properties
Accessible surface: 603.966	Positive charged surface: 404.608	Negative charged surface: 199.358	Volume: 329.5
Hydrophobic surface: 470.528	Hydrophilic surface: 133.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.