MMsINC Database Search


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MMsINC code: MMs00848916

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O1CCN(CC1)C(C(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O2/c20-17(18-15-8-4-5-9-15)16(14-6-2-1-3-7-14)19-10-12-21-13-11-19/h1-3,6-7,15-16H,4-5,8-13H2,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.879 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.6763	SlogP: 2.2142	Reactive groups: 0

Topological Properties
Globularity: 0.120566	Sterimol/B1: 2.54645	Sterimol/B2: 3.46291	Sterimol/B3: 3.9019
Sterimol/B4: 9.57131	Sterimol/L: 14.1295

Surface and Volume Properties
Accessible surface: 542.502	Positive charged surface: 411.909	Negative charged surface: 130.593	Volume: 297
Hydrophobic surface: 506.222	Hydrophilic surface: 36.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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.