MMsINC Database Search


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MMsINC code: MMs02435561

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O=C1NC(C2C1CCCCC=C2)c1ccccc1

InChI:

InChI=1/C16H19NO/c18-16-14-11-7-2-1-6-10-13(14)15(17-16)12-8-4-3-5-9-12/h3-6,8-10,13-15H,1-2,7,11H2,(H,17,18)/b10-6-/t13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3358 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.27505	SlogP: 3.3156	Reactive groups: 0

Topological Properties
Globularity: 0.217774	Sterimol/B1: 2.80036	Sterimol/B2: 3.83434	Sterimol/B3: 5.0713
Sterimol/B4: 5.91124	Sterimol/L: 12.2905

Surface and Volume Properties
Accessible surface: 444.854	Positive charged surface: 286.011	Negative charged surface: 158.844	Volume: 247
Hydrophobic surface: 357.91	Hydrophilic surface: 86.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.