MMsINC Database Search


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MMsINC code: MMs00915165

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(CN1CCc2c1cc1c(nc(cc1C)C)c2)CO

InChI:

InChI=1/C16H20N2O2/c1-10-5-11(2)17-15-6-12-3-4-18(8-13(20)9-19)16(12)7-14(10)15/h5-7,13,19-20H,3-4,8-9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.505 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.46693	SlogP: 1.56731	Reactive groups: 0

Topological Properties
Globularity: 0.0911863	Sterimol/B1: 2.31192	Sterimol/B2: 2.40329	Sterimol/B3: 4.66469
Sterimol/B4: 8.12657	Sterimol/L: 13.8428

Surface and Volume Properties
Accessible surface: 511.605	Positive charged surface: 360.12	Negative charged surface: 146.466	Volume: 273.875
Hydrophobic surface: 382.735	Hydrophilic surface: 128.87

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.