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MMsINC code: MMs01179094

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O1CCCC1C(=O)N(C(C)c1ccccc1)Cc1cccnc1

InChI:

InChI=1/C19H22N2O2/c1-15(17-8-3-2-4-9-17)21(14-16-7-5-11-20-13-16)19(22)18-10-6-12-23-18/h2-5,7-9,11,13,15,18H,6,10,12,14H2,1H3/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.743 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -2.95701	SlogP: 3.7123	Reactive groups: 0

Topological Properties
Globularity: 0.316714	Sterimol/B1: 2.14166	Sterimol/B2: 4.86907	Sterimol/B3: 5.28641
Sterimol/B4: 6.73623	Sterimol/L: 13.536

Surface and Volume Properties
Accessible surface: 522.822	Positive charged surface: 357.018	Negative charged surface: 165.804	Volume: 313.375
Hydrophobic surface: 451.261	Hydrophilic surface: 71.561

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

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.