MMsINC Database Search


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MMsINC code: MMs03954384

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1nc(ccc1)C)CC(C)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-12(14-8-4-3-5-9-14)11-16(19)18-15-10-6-7-13(2)17-15/h3-10,12H,11H2,1-2H3,(H,17,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9898 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.17999	SlogP: 3.52232	Reactive groups: 0

Topological Properties
Globularity: 0.0557114	Sterimol/B1: 2.08984	Sterimol/B2: 3.62855	Sterimol/B3: 3.68681
Sterimol/B4: 6.60483	Sterimol/L: 16.4041

Surface and Volume Properties
Accessible surface: 520.819	Positive charged surface: 326.86	Negative charged surface: 193.959	Volume: 265.75
Hydrophobic surface: 452.107	Hydrophilic surface: 68.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.