MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00363526

Type: Ionized
Formula: C₁₉H₂₀NO₃-

SMILES:

O=C(NCc1ccccc1)C(Cc1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C19H21NO3/c1-14-7-9-15(10-8-14)11-17(12-18(21)22)19(23)20-13-16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.944 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -3.72899	SlogP: 1.87649	Reactive groups: 0

Topological Properties
Globularity: 0.0580211	Sterimol/B1: 2.72459	Sterimol/B2: 4.28732	Sterimol/B3: 4.53221
Sterimol/B4: 4.7231	Sterimol/L: 17.5822

Surface and Volume Properties
Accessible surface: 568.253	Positive charged surface: 325.103	Negative charged surface: 243.15	Volume: 310.375
Hydrophobic surface: 467.21	Hydrophilic surface: 101.043

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:

MMs00363525
ASINEX-ZINC04713964