MMsINC Database Search


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MMsINC code: MMs02020919

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

OC(=O)CCC(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C17H20N2O3/c20-16(7-8-17(21)22)18-10-11-5-6-15-13(9-11)12-3-1-2-4-14(12)19-15/h5-6,9,19H,1-4,7-8,10H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3585 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.6694	SlogP: 2.79404	Reactive groups: 0

Topological Properties
Globularity: 0.0480876	Sterimol/B1: 2.64781	Sterimol/B2: 3.54286	Sterimol/B3: 3.83196
Sterimol/B4: 7.20892	Sterimol/L: 18.318

Surface and Volume Properties
Accessible surface: 569.678	Positive charged surface: 401.164	Negative charged surface: 162.703	Volume: 290.75
Hydrophobic surface: 388.368	Hydrophilic surface: 181.31

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02020920
IFLAB-ZINC04138269