MMsINC Database Search


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MMsINC code: MMs02023287

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O=C(C(=O)N1C(CCCC1C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H20N2O2/c1-11-6-5-7-12(2)19(11)17(21)16(20)14-10-18-15-9-4-3-8-13(14)15/h3-4,8-12,18H,5-7H2,1-2H3/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.232 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.45484	SlogP: 3.1401	Reactive groups: 0

Topological Properties
Globularity: 0.0648971	Sterimol/B1: 2.2948	Sterimol/B2: 3.14695	Sterimol/B3: 4.12661
Sterimol/B4: 7.11674	Sterimol/L: 15.047

Surface and Volume Properties
Accessible surface: 498.656	Positive charged surface: 306.301	Negative charged surface: 186.94	Volume: 280.125
Hydrophobic surface: 383.573	Hydrophilic surface: 115.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.