MMsINC Database Search


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MMsINC code: MMs00023633

Type: Ionized
Formula: C₂₃H₂₆NO+

SMILES:

OCC([NH+](Cc1ccccc1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H25NO/c25-19-23(16-20-10-4-1-5-11-20)24(17-21-12-6-2-7-13-21)18-22-14-8-3-9-15-22/h1-15,23,25H,16-19H2/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.769 kcal/mol

Physical Properties
Molecular Weight: 332.467 g/mol	logS: -4.62667	SlogP: 3.40807	Reactive groups: 0

Topological Properties
Globularity: 0.67328	Sterimol/B1: 2.43913	Sterimol/B2: 4.75146	Sterimol/B3: 6.2977
Sterimol/B4: 8.6891	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 569.823	Positive charged surface: 375.112	Negative charged surface: 194.711	Volume: 366.5
Hydrophobic surface: 525.664	Hydrophilic surface: 44.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00023632
ALFAAESAR-ZINC02556994