MMsINC Database Search


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MMsINC code: MMs01989852

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)C(C)C

InChI:

InChI=1/C15H20N2O3/c1-11(2)16-7-9-17(10-8-16)14(18)12-3-5-13(6-4-12)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7117 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.09557	SlogP: 1.551	Reactive groups: 0

Topological Properties
Globularity: 0.0980671	Sterimol/B1: 2.08346	Sterimol/B2: 3.21255	Sterimol/B3: 3.98273
Sterimol/B4: 6.8452	Sterimol/L: 14.7072

Surface and Volume Properties
Accessible surface: 507.651	Positive charged surface: 339.742	Negative charged surface: 167.908	Volume: 269.625
Hydrophobic surface: 337.21	Hydrophilic surface: 170.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.