MMsINC Database Search


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MMsINC code: MMs02928694

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC(C)c1cnn(CC)c1C

InChI:

InChI=1/C18H20N4O2/c1-4-22-13(3)15(11-19-22)12(2)20-18(23)16-10-17(24-21-16)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8301 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.79122	SlogP: 3.71932	Reactive groups: 0

Topological Properties
Globularity: 0.0434364	Sterimol/B1: 2.27145	Sterimol/B2: 2.42	Sterimol/B3: 5.26571
Sterimol/B4: 6.36018	Sterimol/L: 19.5435

Surface and Volume Properties
Accessible surface: 606.229	Positive charged surface: 359.313	Negative charged surface: 246.916	Volume: 320.125
Hydrophobic surface: 472.632	Hydrophilic surface: 133.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.