MMsINC Database Search


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MMsINC code: MMs00281627

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C15H20N2O3/c1-2-11-5-7-12(8-6-11)17-15(19)14(18)16-10-13-4-3-9-20-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,18)(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0136 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.4437	SlogP: 1.48267	Reactive groups: 0

Topological Properties
Globularity: 0.0294182	Sterimol/B1: 2.44364	Sterimol/B2: 2.64811	Sterimol/B3: 3.81783
Sterimol/B4: 5.78783	Sterimol/L: 18.3596

Surface and Volume Properties
Accessible surface: 551.872	Positive charged surface: 384.856	Negative charged surface: 167.016	Volume: 275.25
Hydrophobic surface: 420.022	Hydrophilic surface: 131.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.