MMsINC Database Search


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MMsINC code: MMs00710958

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O(CCCC)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8605 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -5.25677	SlogP: 4.40418	Reactive groups: 0

Topological Properties
Globularity: 0.00832231	Sterimol/B1: 2.37615	Sterimol/B2: 2.37635	Sterimol/B3: 3.7177
Sterimol/B4: 4.69966	Sterimol/L: 19.5737

Surface and Volume Properties
Accessible surface: 527.559	Positive charged surface: 300.886	Negative charged surface: 215.601	Volume: 267.875
Hydrophobic surface: 418.729	Hydrophilic surface: 108.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.