MMsINC Database Search


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MMsINC code: MMs01948535

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C16H20N4O/c1-20(2)12-9-7-11(8-10-12)17-16(21)15-13-5-3-4-6-14(13)18-19-15/h7-10H,3-6H2,1-2H3,(H,17,21)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8867 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -2.96005	SlogP: 2.60674	Reactive groups: 0

Topological Properties
Globularity: 0.0237678	Sterimol/B1: 2.79999	Sterimol/B2: 3.47777	Sterimol/B3: 3.76503
Sterimol/B4: 4.60235	Sterimol/L: 17.1949

Surface and Volume Properties
Accessible surface: 536.387	Positive charged surface: 422.577	Negative charged surface: 113.81	Volume: 283.875
Hydrophobic surface: 431.412	Hydrophilic surface: 104.975

Pharmacophoric Properties
Hydrogen bond donors: 3	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.