MMsINC Database Search


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MMsINC code: MMs00139215

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C

InChI:

InChI=1/C17H20N2O3/c1-12(20)15-10-19(16-7-3-2-6-14(15)16)11-17(21)18-9-13-5-4-8-22-13/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8646 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.74865	SlogP: 2.4055	Reactive groups: 0

Topological Properties
Globularity: 0.050729	Sterimol/B1: 2.05093	Sterimol/B2: 3.15187	Sterimol/B3: 3.81158
Sterimol/B4: 9.17372	Sterimol/L: 16.2274

Surface and Volume Properties
Accessible surface: 565.899	Positive charged surface: 379.929	Negative charged surface: 180.666	Volume: 297.125
Hydrophobic surface: 471.757	Hydrophilic surface: 94.142

Pharmacophoric Properties
Hydrogen bond donors: 1	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.