MMsINC Database Search


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MMsINC code: MMs03174651

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1NC(=NC(C)=C1CCC(C)C)c1ccccc1

InChI:

InChI=1/C16H20N2O/c1-11(2)9-10-14-12(3)17-15(18-16(14)19)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8883 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -4.81849	SlogP: 3.2732	Reactive groups: 0

Topological Properties
Globularity: 0.0502611	Sterimol/B1: 2.18487	Sterimol/B2: 2.53999	Sterimol/B3: 4.17877
Sterimol/B4: 6.51414	Sterimol/L: 16.4346

Surface and Volume Properties
Accessible surface: 507.812	Positive charged surface: 318.321	Negative charged surface: 189.491	Volume: 268.375
Hydrophobic surface: 403.249	Hydrophilic surface: 104.563

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.