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ENAMINE-ZINC03885045

MMsINC code: MMs01526940

Type: Ionized
Formula: C₂₄H₂₃N₂O₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C24H24N2O2/c1-3-26(4-2)18-12-9-16(10-13-18)15-17-11-14-20-22(24(27)28)19-7-5-6-8-21(19)25-23(17)20/h5-10,12-13,15H,3-4,11,14H2,1-2H3,(H,27,28)/p-1/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7154 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 371.46 g/mol	logS: -5.26068	SlogP: 3.93127	Reactive groups: 0

Topological Properties
Globularity: 0.0634472	Sterimol/B1: 2.20079	Sterimol/B2: 4.95367	Sterimol/B3: 5.01368
Sterimol/B4: 6.68611	Sterimol/L: 18.7186

Surface and Volume Properties
Accessible surface: 654.563	Positive charged surface: 395.37	Negative charged surface: 254.443	Volume: 376.5
Hydrophobic surface: 505.277	Hydrophilic surface: 149.286

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:

MMs01526939
ENAMINE-ZINC03885045