MMsINC Database Search


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MMsINC code: MMs00586154

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(C)c1ccccc1N1CCN(\N=C\c2ccncc2)CC1

InChI:

InChI=1/C17H20N4O/c1-22-17-5-3-2-4-16(17)20-10-12-21(13-11-20)19-14-15-6-8-18-9-7-15/h2-9,14H,10-13H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.208 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -1.92146	SlogP: 2.2463	Reactive groups: 0

Topological Properties
Globularity: 0.0791344	Sterimol/B1: 2.56155	Sterimol/B2: 3.27535	Sterimol/B3: 4.38662
Sterimol/B4: 7.19919	Sterimol/L: 16.7721

Surface and Volume Properties
Accessible surface: 573.113	Positive charged surface: 449.937	Negative charged surface: 123.175	Volume: 298.375
Hydrophobic surface: 520.549	Hydrophilic surface: 52.564

Pharmacophoric Properties
Hydrogen bond donors: 0	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.