MMsINC Database Search


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MMsINC code: MMs00923521

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

o1c2cc(n(c2cc1)CC(=O)N(C)C1CCCCC1)C(OC)=O

InChI:

InChI=1/C17H22N2O4/c1-18(12-6-4-3-5-7-12)16(20)11-19-13-8-9-23-15(13)10-14(19)17(21)22-2/h8-10,12H,3-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5637 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.20861	SlogP: 3.0784	Reactive groups: 0

Topological Properties
Globularity: 0.113954	Sterimol/B1: 2.04681	Sterimol/B2: 5.68068	Sterimol/B3: 5.87557
Sterimol/B4: 6.0322	Sterimol/L: 14.242

Surface and Volume Properties
Accessible surface: 560.456	Positive charged surface: 388.82	Negative charged surface: 171.636	Volume: 311
Hydrophobic surface: 488.028	Hydrophilic surface: 72.428

Pharmacophoric Properties
Hydrogen bond donors: 0	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.