MMsINC Database Search


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MMsINC code: MMs00705610

Type: Ionized
Formula: C₂₆H₂₈NO₂+

SMILES:

OC(CC#CC[NH+](Cc1ccccc1)CCO)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H27NO2/c28-21-20-27(22-23-12-4-1-5-13-23)19-11-10-18-26(29,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,28-29H,18-22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1852 kcal/mol

Physical Properties
Molecular Weight: 386.515 g/mol	logS: -5.17282	SlogP: 2.97131	Reactive groups: 0

Topological Properties
Globularity: 0.142176	Sterimol/B1: 2.49914	Sterimol/B2: 3.7911	Sterimol/B3: 5.44119
Sterimol/B4: 8.77927	Sterimol/L: 16.874

Surface and Volume Properties
Accessible surface: 647.977	Positive charged surface: 419.34	Negative charged surface: 228.637	Volume: 415.875
Hydrophobic surface: 537.437	Hydrophilic surface: 110.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00705609
CHEMBRIDGE-ZINC02266990