MMsINC Database Search


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MMsINC code: MMs00256292

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCCCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO/c19-17(16-12-5-2-6-13-16)18-14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0179 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.07737	SlogP: 3.43927	Reactive groups: 0

Topological Properties
Globularity: 0.0361854	Sterimol/B1: 3.4212	Sterimol/B2: 3.61708	Sterimol/B3: 3.61987
Sterimol/B4: 4.50658	Sterimol/L: 18.7503

Surface and Volume Properties
Accessible surface: 543.799	Positive charged surface: 329.889	Negative charged surface: 213.91	Volume: 272.75
Hydrophobic surface: 499.357	Hydrophilic surface: 44.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.