MMsINC Database Search


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MMsINC code: MMs00397470

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

o1cccc1CNCC(=O)NCC1CCCCC1

InChI:

InChI=1/C14H22N2O2/c17-14(11-15-10-13-7-4-8-18-13)16-9-12-5-2-1-3-6-12/h4,7-8,12,15H,1-3,5-6,9-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.879 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -3.22389	SlogP: 2.3321	Reactive groups: 0

Topological Properties
Globularity: 0.0364642	Sterimol/B1: 2.29707	Sterimol/B2: 3.5646	Sterimol/B3: 4.1214
Sterimol/B4: 4.19384	Sterimol/L: 17.785

Surface and Volume Properties
Accessible surface: 532.542	Positive charged surface: 372.428	Negative charged surface: 160.114	Volume: 261.5
Hydrophobic surface: 451.356	Hydrophilic surface: 81.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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.