MMsINC Database Search


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MMsINC code: MMs00414816

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC)c1cc(NC(=O)C2CCN(CC2)c2ncccn2)ccc1

InChI:

InChI=1/C18H22N4O2/c1-2-24-16-6-3-5-15(13-16)21-17(23)14-7-11-22(12-8-14)18-19-9-4-10-20-18/h3-6,9-10,13-14H,2,7-8,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4531 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.49977	SlogP: 2.7304	Reactive groups: 0

Topological Properties
Globularity: 0.0354086	Sterimol/B1: 2.48107	Sterimol/B2: 2.65634	Sterimol/B3: 4.17597
Sterimol/B4: 5.45852	Sterimol/L: 21.2245

Surface and Volume Properties
Accessible surface: 609.458	Positive charged surface: 460.77	Negative charged surface: 148.688	Volume: 322.125
Hydrophobic surface: 512.742	Hydrophilic surface: 96.716

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.