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PUBCHEM-ZINC03745992

MMsINC code: MMs03068139

Type: Ionized
Formula: C₂₆H₂₄NO₂-

SMILES:

O=C([O-])Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)-c1ccccc1)CCCC

InChI:

InChI=1/C26H25NO2/c1-2-3-7-18-10-15-24-22(16-18)23(17-25(28)29)26(27-24)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h4-6,8-16,27H,2-3,7,17H2,1H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9951 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.483 g/mol	logS: -8.80724	SlogP: 5.13684	Reactive groups: 0

Topological Properties
Globularity: 0.0376299	Sterimol/B1: 2.76931	Sterimol/B2: 3.62413	Sterimol/B3: 5.01405
Sterimol/B4: 6.23392	Sterimol/L: 22.404

Surface and Volume Properties
Accessible surface: 697.172	Positive charged surface: 401.438	Negative charged surface: 285.39	Volume: 394.25
Hydrophobic surface: 581.439	Hydrophilic surface: 115.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03068138
PUBCHEM-ZINC03745992