MMsINC Database Search


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MMsINC code: MMs00284842

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCCC)c1ccccc1

InChI:

InChI=1/C14H18N2O2/c1-2-8-15-14(18)11-9-13(17)16(10-11)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1601 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -1.96977	SlogP: 1.5657	Reactive groups: 0

Topological Properties
Globularity: 0.101569	Sterimol/B1: 2.29508	Sterimol/B2: 3.75398	Sterimol/B3: 3.84215
Sterimol/B4: 5.97555	Sterimol/L: 15.978

Surface and Volume Properties
Accessible surface: 492.841	Positive charged surface: 324.221	Negative charged surface: 168.619	Volume: 249.125
Hydrophobic surface: 399.634	Hydrophilic surface: 93.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.