MMsINC Database Search


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MMsINC code: MMs00691829

Type: Ionized
Formula: C₂₆H₂₄NO+

SMILES:

OCC[NH+](Cc1c2c3c4c(cc2)cccc4ccc3cc1)Cc1ccccc1

InChI:

InChI=1/C26H23NO/c28-16-15-27(17-19-5-2-1-3-6-19)18-23-12-11-22-10-9-20-7-4-8-21-13-14-24(23)26(22)25(20)21/h1-14,28H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4938 kcal/mol

Physical Properties
Molecular Weight: 366.484 g/mol	logS: -7.88244	SlogP: 4.6942	Reactive groups: 0

Topological Properties
Globularity: 0.0724329	Sterimol/B1: 2.097	Sterimol/B2: 2.84609	Sterimol/B3: 5.0421
Sterimol/B4: 8.43519	Sterimol/L: 16.5849

Surface and Volume Properties
Accessible surface: 630.137	Positive charged surface: 374.766	Negative charged surface: 224.674	Volume: 380
Hydrophobic surface: 576.109	Hydrophilic surface: 54.028

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Parent related molecule:

MMs00691828
CHEMBRIDGE-ZINC01229246