MMsINC Database Search


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MMsINC code: MMs01439150

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(=O)c1cccnc1N)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H20N2O2/c1-17(2,3)13-8-6-12(7-9-13)11-21-16(20)14-5-4-10-19-15(14)18/h4-10H,11H2,1-3H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.797 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.32809	SlogP: 3.5847	Reactive groups: 0

Topological Properties
Globularity: 0.0609507	Sterimol/B1: 2.95449	Sterimol/B2: 3.29763	Sterimol/B3: 4.34293
Sterimol/B4: 5.53835	Sterimol/L: 16.2952

Surface and Volume Properties
Accessible surface: 552.601	Positive charged surface: 370.331	Negative charged surface: 182.27	Volume: 288.375
Hydrophobic surface: 386.83	Hydrophilic surface: 165.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.