MMsINC Database Search


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MMsINC code: MMs02665314

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(NC1CCCCCCC1)Nc1ccccc1

InChI:

InChI=1/C15H22N2O/c18-15(17-14-11-7-4-8-12-14)16-13-9-5-2-1-3-6-10-13/h4,7-8,11-13H,1-3,5-6,9-10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5133 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.92977	SlogP: 3.921	Reactive groups: 0

Topological Properties
Globularity: 0.104256	Sterimol/B1: 3.11112	Sterimol/B2: 4.00636	Sterimol/B3: 4.07681
Sterimol/B4: 4.57458	Sterimol/L: 14.5221

Surface and Volume Properties
Accessible surface: 488.708	Positive charged surface: 335.399	Negative charged surface: 153.309	Volume: 257.125
Hydrophobic surface: 432.876	Hydrophilic surface: 55.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.