MMsINC Database Search


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MMsINC code: MMs00618304

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

o1c2c(nc1-c1cc(OCC)ccc1)cc(cc2)C

InChI:

InChI=1/C16H15NO2/c1-3-18-13-6-4-5-12(10-13)16-17-14-9-11(2)7-8-15(14)19-16/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.303 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -5.55206	SlogP: 4.20192	Reactive groups: 0

Topological Properties
Globularity: 0.0068987	Sterimol/B1: 2.37541	Sterimol/B2: 2.51328	Sterimol/B3: 2.85272
Sterimol/B4: 6.53226	Sterimol/L: 17.5431

Surface and Volume Properties
Accessible surface: 511.01	Positive charged surface: 319.362	Negative charged surface: 191.648	Volume: 255.25
Hydrophobic surface: 442.069	Hydrophilic surface: 68.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.