MMsINC Database Search


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MMsINC code: MMs00233167

Type: Neutral
Formula: C₂₆H₂₆N₂

SMILES:

N1(CCN(CC1)CC#Cc1ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H26N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,11-12,14-17,26H,18-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.948 kcal/mol

Physical Properties
Molecular Weight: 366.508 g/mol	logS: -5.7671	SlogP: 4.54081	Reactive groups: 0

Topological Properties
Globularity: 0.0691236	Sterimol/B1: 3.3825	Sterimol/B2: 4.72978	Sterimol/B3: 5.66681
Sterimol/B4: 5.93418	Sterimol/L: 18.9575

Surface and Volume Properties
Accessible surface: 690.865	Positive charged surface: 427.045	Negative charged surface: 263.819	Volume: 393.75
Hydrophobic surface: 664.81	Hydrophilic surface: 26.055

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

MMs00233168
ASINEX-ZINC01225581