MMsINC Database Search


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MMsINC code: MMs03942755

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

OCC(NC(=O)Cc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C16H19NO2/c1-2-14(11-18)17-16(19)10-13-8-5-7-12-6-3-4-9-15(12)13/h3-9,14,18H,2,10-11H2,1H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9669 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.7968	SlogP: 2.26937	Reactive groups: 0

Topological Properties
Globularity: 0.0645243	Sterimol/B1: 3.10943	Sterimol/B2: 3.43855	Sterimol/B3: 3.49762
Sterimol/B4: 6.39174	Sterimol/L: 14.1212

Surface and Volume Properties
Accessible surface: 505.978	Positive charged surface: 329.202	Negative charged surface: 167.564	Volume: 265.375
Hydrophobic surface: 409.518	Hydrophilic surface: 96.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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.