MMsINC Database Search


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MMsINC code: MMs03257856

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C16H20N2O3/c1-3-11(2)18-15(19)10-21-16(20)8-12-9-17-14-7-5-4-6-13(12)14/h4-7,9,11,17H,3,8,10H2,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8833 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.14674	SlogP: 2.16827	Reactive groups: 1

Topological Properties
Globularity: 0.0340692	Sterimol/B1: 2.56299	Sterimol/B2: 2.82518	Sterimol/B3: 3.65816
Sterimol/B4: 6.83783	Sterimol/L: 17.2407

Surface and Volume Properties
Accessible surface: 573.904	Positive charged surface: 373.126	Negative charged surface: 197.608	Volume: 286.5
Hydrophobic surface: 411.875	Hydrophilic surface: 162.029

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

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.