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ENAMINE-ZINC03885010

MMsINC code: MMs01526891

Type: Ionized
Formula: C₂₃H₂₁N₂O₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H22N2O2/c1-25(2)17-12-10-15(11-13-17)14-16-6-5-8-19-21(23(26)27)18-7-3-4-9-20(18)24-22(16)19/h3-4,7,9-14H,5-6,8H2,1-2H3,(H,26,27)/p-1/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0233 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.433 g/mol	logS: -5.12148	SlogP: 3.54117	Reactive groups: 0

Topological Properties
Globularity: 0.0512872	Sterimol/B1: 2.42171	Sterimol/B2: 4.8472	Sterimol/B3: 5.18794
Sterimol/B4: 5.72425	Sterimol/L: 18.3521

Surface and Volume Properties
Accessible surface: 625.084	Positive charged surface: 403.018	Negative charged surface: 216.948	Volume: 356.625
Hydrophobic surface: 534.607	Hydrophilic surface: 90.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01526890
ENAMINE-ZINC03885010