MMsINC Database Search


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MMsINC code: MMs02665248

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)NN=C1CCC(CC1)CCC

InChI:

InChI=1/C17H24N2O2/c1-3-5-13-8-10-15(11-9-13)18-19-17(20)14-6-4-7-16(12-14)21-2/h4,6-7,12-13H,3,5,8-11H2,1-2H3,(H,19,20)/b18-15-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3348 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -4.49653	SlogP: 3.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0295478	Sterimol/B1: 2.38923	Sterimol/B2: 2.48325	Sterimol/B3: 4.20647
Sterimol/B4: 7.06341	Sterimol/L: 19.2643

Surface and Volume Properties
Accessible surface: 579.094	Positive charged surface: 404.23	Negative charged surface: 174.864	Volume: 299.375
Hydrophobic surface: 481.853	Hydrophilic surface: 97.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.