MMsINC Database Search


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MMsINC code: MMs01076490

Type: Ionized
Formula: C₂₆H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.868 kcal/mol

Physical Properties
Molecular Weight: 385.531 g/mol	logS: -4.92655	SlogP: 3.23137	Reactive groups: 0

Topological Properties
Globularity: 0.0765904	Sterimol/B1: 3.75356	Sterimol/B2: 4.1503	Sterimol/B3: 5.43896
Sterimol/B4: 6.07198	Sterimol/L: 19.0243

Surface and Volume Properties
Accessible surface: 706.998	Positive charged surface: 455.445	Negative charged surface: 251.553	Volume: 412.25
Hydrophobic surface: 664.431	Hydrophilic surface: 42.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01076489
CHEMSTAR-ZINC00758172