MMsINC Database Search


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MMsINC code: MMs00572051

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O=C1CC(CCC1c1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C16H19NO/c1-11-7-8-13(16(18)9-11)14-10-17(2)15-6-4-3-5-12(14)15/h3-6,10-11,13H,7-9H2,1-2H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1455 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.27447	SlogP: 4.0102	Reactive groups: 0

Topological Properties
Globularity: 0.080334	Sterimol/B1: 3.64777	Sterimol/B2: 3.80141	Sterimol/B3: 4.99886
Sterimol/B4: 5.03812	Sterimol/L: 14.0861

Surface and Volume Properties
Accessible surface: 479.623	Positive charged surface: 326.248	Negative charged surface: 148.637	Volume: 256
Hydrophobic surface: 419.323	Hydrophilic surface: 60.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.