MMsINC Database Search


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MMsINC code: MMs02468353

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

OCC1N(CC2Nc3c(C2C1)cccc3)C(=O)C

InChI:

InChI=1/C14H18N2O2/c1-9(18)16-7-14-12(6-10(16)8-17)11-4-2-3-5-13(11)15-14/h2-5,10,12,14-15,17H,6-8H2,1H3/t10-,12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1734 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -1.46178	SlogP: 1.1774	Reactive groups: 0

Topological Properties
Globularity: 0.100653	Sterimol/B1: 2.14769	Sterimol/B2: 2.94697	Sterimol/B3: 3.64464
Sterimol/B4: 6.51869	Sterimol/L: 13.4991

Surface and Volume Properties
Accessible surface: 453.189	Positive charged surface: 309.923	Negative charged surface: 143.266	Volume: 241.25
Hydrophobic surface: 345.743	Hydrophilic surface: 107.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.