MMsINC Database Search


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MMsINC code: MMs00978000

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCC(CCCC)CC

InChI:

InChI=1/C17H28N2O2/c1-6-8-9-14(7-2)10-18-17(21)16-11(3)15(13(5)20)12(4)19-16/h14,19H,6-10H2,1-5H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2347 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -3.70491	SlogP: 3.78034	Reactive groups: 0

Topological Properties
Globularity: 0.0540578	Sterimol/B1: 2.56809	Sterimol/B2: 4.11864	Sterimol/B3: 5.13644
Sterimol/B4: 5.48864	Sterimol/L: 18.9686

Surface and Volume Properties
Accessible surface: 606.833	Positive charged surface: 407.138	Negative charged surface: 199.695	Volume: 316.75
Hydrophobic surface: 468.978	Hydrophilic surface: 137.855

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.