MMsINC Database Search


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MMsINC code: MMs00656333

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-2-13-8-10-14(11-9-13)19-16-12-17(21)20(18(16)22)15-6-4-3-5-7-15/h3-11,16,19H,2,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8502 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.47899	SlogP: 2.99297	Reactive groups: 0

Topological Properties
Globularity: 0.0835539	Sterimol/B1: 2.19322	Sterimol/B2: 3.51229	Sterimol/B3: 3.83465
Sterimol/B4: 6.98699	Sterimol/L: 15.9358

Surface and Volume Properties
Accessible surface: 551.957	Positive charged surface: 321.218	Negative charged surface: 230.739	Volume: 293.25
Hydrophobic surface: 449.8	Hydrophilic surface: 102.157

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.