MMsINC Database Search


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MMsINC code: MMs01083852

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O1CCN(CC1)CC(=O)Nc1c2CCN(c2nc2c1cccc2)C

InChI:

InChI=1/C18H22N4O2/c1-21-7-6-14-17(13-4-2-3-5-15(13)19-18(14)21)20-16(23)12-22-8-10-24-11-9-22/h2-5H,6-12H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.398 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.78742	SlogP: 1.49777	Reactive groups: 0

Topological Properties
Globularity: 0.116656	Sterimol/B1: 2.32472	Sterimol/B2: 2.98743	Sterimol/B3: 5.23979
Sterimol/B4: 8.83765	Sterimol/L: 14.362

Surface and Volume Properties
Accessible surface: 575.811	Positive charged surface: 454.107	Negative charged surface: 118.218	Volume: 317.125
Hydrophobic surface: 488.842	Hydrophilic surface: 86.969

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

MMs01083853
CHEMSTAR-ZINC03142812