MMsINC Database Search


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MMsINC code: MMs01291016

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1C)C

InChI:

InChI=1/C14H16N2O/c1-9-14-12(7-8-16(9)10(2)17)11-5-3-4-6-13(11)15-14/h3-6,9,15H,7-8H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0486 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.38628	SlogP: 2.72897	Reactive groups: 0

Topological Properties
Globularity: 0.0877713	Sterimol/B1: 2.34046	Sterimol/B2: 2.39162	Sterimol/B3: 4.46354
Sterimol/B4: 6.30918	Sterimol/L: 13.5626

Surface and Volume Properties
Accessible surface: 441.095	Positive charged surface: 275.847	Negative charged surface: 160.079	Volume: 230.375
Hydrophobic surface: 359.678	Hydrophilic surface: 81.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.