MMsINC Database Search


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MMsINC code: MMs03468628

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(C(=O)c1nc2c(nc1)cccc2)C(CCCCCC)C

InChI:

InChI=1/C17H22N2O2/c1-3-4-5-6-9-13(2)21-17(20)16-12-18-14-10-7-8-11-15(14)19-16/h7-8,10-13H,3-6,9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5697 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -4.1358	SlogP: 4.1455	Reactive groups: 0

Topological Properties
Globularity: 0.0791352	Sterimol/B1: 2.19505	Sterimol/B2: 3.28354	Sterimol/B3: 4.27817
Sterimol/B4: 9.10286	Sterimol/L: 16.2526

Surface and Volume Properties
Accessible surface: 592.116	Positive charged surface: 415.259	Negative charged surface: 176.857	Volume: 297.375
Hydrophobic surface: 472.385	Hydrophilic surface: 119.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.