MMsINC Database Search


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MMsINC code: MMs02627544

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

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

InChI:

InChI=1/C16H18N2O/c1-3-14(13-9-5-4-6-10-13)16(19)18-15-11-7-8-12(2)17-15/h4-11,14H,3H2,1-2H3,(H,17,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4585 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.49984	SlogP: 3.52232	Reactive groups: 0

Topological Properties
Globularity: 0.147761	Sterimol/B1: 2.4287	Sterimol/B2: 3.24908	Sterimol/B3: 4.93165
Sterimol/B4: 7.30907	Sterimol/L: 13.832

Surface and Volume Properties
Accessible surface: 515.143	Positive charged surface: 321.553	Negative charged surface: 193.59	Volume: 263.375
Hydrophobic surface: 441.696	Hydrophilic surface: 73.447

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.