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MMsINC code: MMs01076489

Type: Neutral
Formula: C₂₆H₂₈N₂O

SMILES:

O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C26H28N2O/c29-25(17-16-22-10-4-1-5-11-22)27-18-20-28(21-19-27)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.744 kcal/mol

Physical Properties
Molecular Weight: 384.523 g/mol	logS: -4.95094	SlogP: 4.64847	Reactive groups: 0

Topological Properties
Globularity: 0.0781327	Sterimol/B1: 3.69246	Sterimol/B2: 4.34153	Sterimol/B3: 5.34349
Sterimol/B4: 5.96184	Sterimol/L: 18.6234

Surface and Volume Properties
Accessible surface: 696.044	Positive charged surface: 440.263	Negative charged surface: 255.781	Volume: 403.75
Hydrophobic surface: 664.85	Hydrophilic surface: 31.194

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

MMs01076490
CHEMSTAR-ZINC00758172