MMsINC Database Search


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MMsINC code: MMs00712055

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

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

InChI:

InChI=1/C19H21NO/c1-2-3-4-5-14-21-19-12-10-18(11-13-19)17-8-6-16(15-20)7-9-17/h6-13H,2-5,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8233 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -6.28721	SlogP: 5.18438	Reactive groups: 0

Topological Properties
Globularity: 0.00806567	Sterimol/B1: 2.37583	Sterimol/B2: 2.37683	Sterimol/B3: 3.80014
Sterimol/B4: 4.93128	Sterimol/L: 21.987

Surface and Volume Properties
Accessible surface: 594.248	Positive charged surface: 360.504	Negative charged surface: 222.927	Volume: 301
Hydrophobic surface: 484.936	Hydrophilic surface: 109.312

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.