MMsINC Database Search


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MMsINC code: MMs00817869

Type: Ionized
Formula: C₂₄H₂₉N₂O₂+

SMILES:

O(CC)c1ccccc1N1CC[NH+](CC1)Cc1c2c(ccc1OC)cccc2

InChI:

InChI=1/C24H28N2O2/c1-3-28-24-11-7-6-10-22(24)26-16-14-25(15-17-26)18-21-20-9-5-4-8-19(20)12-13-23(21)27-2/h4-13H,3,14-18H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.833 kcal/mol

Physical Properties
Molecular Weight: 377.508 g/mol	logS: -5.40838	SlogP: 3.4186	Reactive groups: 0

Topological Properties
Globularity: 0.123448	Sterimol/B1: 2.39166	Sterimol/B2: 2.47486	Sterimol/B3: 5.82265
Sterimol/B4: 8.5778	Sterimol/L: 17.1586

Surface and Volume Properties
Accessible surface: 664.233	Positive charged surface: 470.93	Negative charged surface: 183.62	Volume: 397
Hydrophobic surface: 622.65	Hydrophilic surface: 41.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00817868
CHEMBRIDGE-ZINC04980477