MMsINC Database Search


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MMsINC code: MMs01058328

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

o1cccc1CCNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C17H18N2O3/c1-19-15-7-3-2-6-13(15)14(16(19)17(20)21)11-18-9-8-12-5-4-10-22-12/h2-7,10,18H,8-9,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2594 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.01255	SlogP: 3.42737	Reactive groups: 0

Topological Properties
Globularity: 0.0341778	Sterimol/B1: 2.61733	Sterimol/B2: 3.61298	Sterimol/B3: 4.10719
Sterimol/B4: 7.54107	Sterimol/L: 15.9721

Surface and Volume Properties
Accessible surface: 558.484	Positive charged surface: 353.966	Negative charged surface: 200.047	Volume: 290
Hydrophobic surface: 445.901	Hydrophilic surface: 112.583

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.