MMsINC Database Search


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MMsINC code: MMs02460037

Type: Ionized
Formula: C₂₄H₂₆NO₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25NO2/c26-24(21-7-3-1-4-8-21,22-9-5-2-6-10-22)23-13-11-20(12-14-23)19-25-15-17-27-18-16-25/h1-14,26H,15-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.096 kcal/mol

Physical Properties
Molecular Weight: 360.477 g/mol	logS: -4.83024	SlogP: 2.9638	Reactive groups: 0

Topological Properties
Globularity: 0.133612	Sterimol/B1: 2.39082	Sterimol/B2: 3.21245	Sterimol/B3: 5.51221
Sterimol/B4: 9.42038	Sterimol/L: 15.8636

Surface and Volume Properties
Accessible surface: 642.575	Positive charged surface: 444.203	Negative charged surface: 198.372	Volume: 379
Hydrophobic surface: 583.604	Hydrophilic surface: 58.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02460036
NCID-ZINC05410591