MMsINC Database Search


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MMsINC code: MMs01133663

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(\N=C/1\c2c([nH]c(C)c2CC)CCC\1)C(=O)CCCCC

InChI:

InChI=1/C17H26N2O2/c1-4-6-7-11-16(20)21-19-15-10-8-9-14-17(15)13(5-2)12(3)18-14/h18H,4-11H2,1-3H3/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1565 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.82069	SlogP: 4.04936	Reactive groups: 0

Topological Properties
Globularity: 0.0261956	Sterimol/B1: 2.86629	Sterimol/B2: 3.07142	Sterimol/B3: 4.89668
Sterimol/B4: 5.8549	Sterimol/L: 18.201

Surface and Volume Properties
Accessible surface: 590.536	Positive charged surface: 454.124	Negative charged surface: 136.412	Volume: 307.75
Hydrophobic surface: 477.308	Hydrophilic surface: 113.228

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.