MMsINC Database Search


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MMsINC code: MMs00438036

Type: Ionized
Formula: C₂₀H₂₂NO₃-

SMILES:

O=C(NC(CCCC)C(=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO3/c1-2-3-14-17(20(23)24)21-19(22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,2-3,14H2,1H3,(H,21,22)(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1339 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -5.05065	SlogP: 2.2434	Reactive groups: 0

Topological Properties
Globularity: 0.135776	Sterimol/B1: 3.39869	Sterimol/B2: 4.29984	Sterimol/B3: 5.38137
Sterimol/B4: 7.96716	Sterimol/L: 14.8349

Surface and Volume Properties
Accessible surface: 614.186	Positive charged surface: 356.074	Negative charged surface: 258.112	Volume: 334.125
Hydrophobic surface: 490.088	Hydrophilic surface: 124.098

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

search links for this molecule:

Parent related molecule:

MMs00438035
ASINEX-ZINC05021969