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ENAMINE-ZINC03251095

MMsINC code: MMs01330709

Type: Ionized
Formula: C₂₆H₂₅N₂O₄-

SMILES:

O(Cc1ccc(cc1)C(=O)N\N=C\c1ccc(cc1)C(=O)[O-])c1cc(ccc1C(C)C)C

InChI:

InChI=1/C26H26N2O4/c1-17(2)23-13-4-18(3)14-24(23)32-16-20-7-9-21(10-8-20)25(29)28-27-15-19-5-11-22(12-6-19)26(30)31/h4-15,17H,16H2,1-3H3,(H,28,29)(H,30,31)/p-1/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.558 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.496 g/mol	logS: -7.25111	SlogP: 4.09122	Reactive groups: 0

Topological Properties
Globularity: 0.0400252	Sterimol/B1: 2.22735	Sterimol/B2: 3.35365	Sterimol/B3: 5.13976
Sterimol/B4: 8.37397	Sterimol/L: 24.1659

Surface and Volume Properties
Accessible surface: 774.684	Positive charged surface: 444.897	Negative charged surface: 329.787	Volume: 427.625
Hydrophobic surface: 568.693	Hydrophilic surface: 205.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01330708
ENAMINE-ZINC03251095