MMsINC Database Search


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MMsINC code: MMs00074894

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C15H18N2O3/c18-12-6-8-16(9-7-12)13-10-14(19)17(15(13)20)11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4375 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.14678	SlogP: 0.7752	Reactive groups: 0

Topological Properties
Globularity: 0.0702216	Sterimol/B1: 3.04523	Sterimol/B2: 3.09568	Sterimol/B3: 3.71619
Sterimol/B4: 5.69137	Sterimol/L: 15.3311

Surface and Volume Properties
Accessible surface: 498.615	Positive charged surface: 325.877	Negative charged surface: 172.738	Volume: 260.875
Hydrophobic surface: 381.129	Hydrophilic surface: 117.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.