MMsINC Database Search


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MMsINC code: MMs00762170

Type: Ionized
Formula: C₂₄H₂₈NO₂+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1C

InChI:

InChI=1/C24H27NO2/c1-20-10-8-9-15-24(20)27-19-23(26)18-25(16-21-11-4-2-5-12-21)17-22-13-6-3-7-14-22/h2-15,23,26H,16-19H2,1H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4415 kcal/mol

Physical Properties
Molecular Weight: 362.493 g/mol	logS: -4.80249	SlogP: 3.55282	Reactive groups: 0

Topological Properties
Globularity: 0.0747145	Sterimol/B1: 2.20676	Sterimol/B2: 4.34558	Sterimol/B3: 5.79081
Sterimol/B4: 9.01416	Sterimol/L: 18.502

Surface and Volume Properties
Accessible surface: 674.609	Positive charged surface: 425.926	Negative charged surface: 248.683	Volume: 390.125
Hydrophobic surface: 638.601	Hydrophilic surface: 36.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00762169
CHEMBRIDGE-ZINC04122060