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PUBCHEM-ZINC05639758

MMsINC code: MMs03331942

Type: Ionized
Formula: C₂₄H₂₄NO₂+

SMILES:

O(C)c1cc2CC[NH+](C3Cc4c(-c(c23)c1O)cccc4)Cc1ccccc1

InChI:

InChI=1/C24H23NO2/c1-27-21-14-18-11-12-25(15-16-7-3-2-4-8-16)20-13-17-9-5-6-10-19(17)23(22(18)20)24(21)26/h2-10,14,20,26H,11-13,15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.23 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.461 g/mol	logS: -5.48239	SlogP: 3.66804	Reactive groups: 0

Topological Properties
Globularity: 0.0739993	Sterimol/B1: 1.969	Sterimol/B2: 3.81754	Sterimol/B3: 3.99401
Sterimol/B4: 11.357	Sterimol/L: 15.5474

Surface and Volume Properties
Accessible surface: 617.945	Positive charged surface: 412.948	Negative charged surface: 199.485	Volume: 363.875
Hydrophobic surface: 566.512	Hydrophilic surface: 51.433

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

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Parent related molecule:

MMs03331941
PUBCHEM-ZINC05639758