MMsINC Database Search


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MMsINC code: MMs02648063

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1nccc(c1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H20N2O/c1-12-9-10-18-15(11-12)19-16(20)13-5-7-14(8-6-13)17(2,3)4/h5-11H,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3566 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.90149	SlogP: 3.93982	Reactive groups: 0

Topological Properties
Globularity: 0.02709	Sterimol/B1: 2.36235	Sterimol/B2: 3.56705	Sterimol/B3: 3.67726
Sterimol/B4: 5.93338	Sterimol/L: 16.8422

Surface and Volume Properties
Accessible surface: 529.317	Positive charged surface: 343.311	Negative charged surface: 186.007	Volume: 282.375
Hydrophobic surface: 423.976	Hydrophilic surface: 105.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.