MMsINC Database Search


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MMsINC code: MMs02879302

Type: Neutral
Formula: C₁₇H₂₈N₂O

SMILES:

O=C(Nc1cc(C)c(cc1)C)N(CCCC)CCCC

InChI:

InChI=1/C17H28N2O/c1-5-7-11-19(12-8-6-2)17(20)18-16-10-9-14(3)15(4)13-16/h9-10,13H,5-8,11-12H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8993 kcal/mol

Physical Properties
Molecular Weight: 276.424 g/mol	logS: -4.35844	SlogP: 4.73754	Reactive groups: 0

Topological Properties
Globularity: 0.0967383	Sterimol/B1: 2.39985	Sterimol/B2: 3.38825	Sterimol/B3: 4.38987
Sterimol/B4: 10.7156	Sterimol/L: 15.2903

Surface and Volume Properties
Accessible surface: 598.339	Positive charged surface: 423.768	Negative charged surface: 174.571	Volume: 310.875
Hydrophobic surface: 528.298	Hydrophilic surface: 70.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.