MMsINC Database Search


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

MMsINC code: MMs01990509

Type: Ionized
Formula: C₂₁H₂₃N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(C)c(cc1C)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H24N2O3/c1-14-12-16(3)19(13-15(14)2)22-8-10-23(11-9-22)20(24)17-4-6-18(7-5-17)21(25)26/h4-7,12-13H,8-11H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.398 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -4.63377	SlogP: 1.93776	Reactive groups: 0

Topological Properties
Globularity: 0.0762793	Sterimol/B1: 3.45624	Sterimol/B2: 4.34243	Sterimol/B3: 4.72772
Sterimol/B4: 5.14451	Sterimol/L: 18.2667

Surface and Volume Properties
Accessible surface: 620.383	Positive charged surface: 370.549	Negative charged surface: 249.833	Volume: 351.5
Hydrophobic surface: 484.808	Hydrophilic surface: 135.575

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

search links for this molecule:

Parent related molecule:

MMs01990508
IFLAB-ZINC02457397