MMsINC Database Search


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MMsINC code: MMs02121067

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1c2c(nc3CCCCCc3c2)c(OC)cc1

InChI:

InChI=1/C16H19NO2/c1-18-14-8-9-15(19-2)16-12(14)10-11-6-4-3-5-7-13(11)17-16/h8-10H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6916 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.67821	SlogP: 3.52084	Reactive groups: 0

Topological Properties
Globularity: 0.0510248	Sterimol/B1: 2.5701	Sterimol/B2: 2.78669	Sterimol/B3: 3.17699
Sterimol/B4: 9.34074	Sterimol/L: 12.2877

Surface and Volume Properties
Accessible surface: 496.321	Positive charged surface: 387.75	Negative charged surface: 102.607	Volume: 259.375
Hydrophobic surface: 468.456	Hydrophilic surface: 27.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.