MMsINC Database Search


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MMsINC code: MMs03075531

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1NC(=NC(C)=C1CCCCC)c1ccccc1

InChI:

InChI=1/C16H20N2O/c1-3-4-6-11-14-12(2)17-15(18-16(14)19)13-9-7-5-8-10-13/h5,7-10H,3-4,6,11H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1356 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -4.81849	SlogP: 3.4173	Reactive groups: 0

Topological Properties
Globularity: 0.042507	Sterimol/B1: 2.58953	Sterimol/B2: 3.60106	Sterimol/B3: 4.13894
Sterimol/B4: 4.97219	Sterimol/L: 17.4662

Surface and Volume Properties
Accessible surface: 527.976	Positive charged surface: 337.233	Negative charged surface: 190.743	Volume: 268.25
Hydrophobic surface: 433.814	Hydrophilic surface: 94.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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.