MMsINC Database Search


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MMsINC code: MMs01341859

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C1NC(=O)N(Cc2ccccc2)C(N)=C1NC1CCCC1

InChI:

InChI=1/C16H20N4O2/c17-14-13(18-12-8-4-5-9-12)15(21)19-16(22)20(14)10-11-6-2-1-3-7-11/h1-3,6-7,12,18H,4-5,8-10,17H2,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0579 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -2.90949	SlogP: 1.6648	Reactive groups: 0

Topological Properties
Globularity: 0.121819	Sterimol/B1: 2.44762	Sterimol/B2: 3.07098	Sterimol/B3: 5.05184
Sterimol/B4: 6.52284	Sterimol/L: 14.7832

Surface and Volume Properties
Accessible surface: 521.512	Positive charged surface: 355.058	Negative charged surface: 166.454	Volume: 288.125
Hydrophobic surface: 380.391	Hydrophilic surface: 141.121

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.