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MMsINC code: MMs02358080

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(N(CCCC)C(=O)Nc1ccccc1)N1CCCCC1

InChI:

InChI=1/C17H25N3O2/c1-2-3-14-20(17(22)19-12-8-5-9-13-19)16(21)18-15-10-6-4-7-11-15/h4,6-7,10-11H,2-3,5,8-9,12-14H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.981 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -3.24309	SlogP: 3.9265	Reactive groups: 0

Topological Properties
Globularity: 0.0583232	Sterimol/B1: 2.46082	Sterimol/B2: 2.80934	Sterimol/B3: 3.87084
Sterimol/B4: 8.82625	Sterimol/L: 15.7457

Surface and Volume Properties
Accessible surface: 553.967	Positive charged surface: 379.648	Negative charged surface: 174.319	Volume: 304.875
Hydrophobic surface: 470.864	Hydrophilic surface: 83.103

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.