MMsINC Database Search


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MMsINC code: MMs03937155

Type: Neutral
Formula: C₂₄H₃₁NO₂

SMILES:

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

InChI:

InChI=1/C24H31NO2/c25-20-21-10-12-22(13-11-21)23-14-16-24(17-15-23)27-19-9-7-5-3-1-2-4-6-8-18-26/h10-17,26H,1-9,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9468 kcal/mol

Physical Properties
Molecular Weight: 365.517 g/mol	logS: -7.39321	SlogP: 6.10728	Reactive groups: 0

Topological Properties
Globularity: 0.00583073	Sterimol/B1: 2.3754	Sterimol/B2: 2.37558	Sterimol/B3: 2.54756
Sterimol/B4: 6.7194	Sterimol/L: 28.9966

Surface and Volume Properties
Accessible surface: 758.194	Positive charged surface: 505.474	Negative charged surface: 241.649	Volume: 396.125
Hydrophobic surface: 619.758	Hydrophilic surface: 138.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.