MMsINC Database Search


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MMsINC code: MMs00139300

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)NC1CCCC1)cccc2)C

InChI:

InChI=1/C17H20N2O3/c1-22-17(21)14-10-19(15-9-5-4-8-13(14)15)11-16(20)18-12-6-2-3-7-12/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5921 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.07901	SlogP: 2.7531	Reactive groups: 0

Topological Properties
Globularity: 0.0506822	Sterimol/B1: 2.51871	Sterimol/B2: 3.27568	Sterimol/B3: 3.72358
Sterimol/B4: 9.72763	Sterimol/L: 15.7065

Surface and Volume Properties
Accessible surface: 571.107	Positive charged surface: 396.259	Negative charged surface: 168.958	Volume: 294.625
Hydrophobic surface: 488.983	Hydrophilic surface: 82.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.