MMsINC Database Search


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

MMsINC code: MMs01990430

Type: Ionized
Formula: C₂₅H₂₃N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)Cc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C25H24N2O3/c28-24(22-8-4-5-9-23(22)25(29)30)27-16-14-26(15-17-27)21-12-10-20(11-13-21)18-19-6-2-1-3-7-19/h1-13H,14-18H2,(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.155 kcal/mol

Physical Properties
Molecular Weight: 399.47 g/mol	logS: -5.64184	SlogP: 2.60327	Reactive groups: 0

Topological Properties
Globularity: 0.0754034	Sterimol/B1: 3.00188	Sterimol/B2: 3.22564	Sterimol/B3: 5.42688
Sterimol/B4: 6.08053	Sterimol/L: 18.9295

Surface and Volume Properties
Accessible surface: 678.247	Positive charged surface: 403.07	Negative charged surface: 275.177	Volume: 398
Hydrophobic surface: 572.741	Hydrophilic surface: 105.506

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:

MMs01990429
IFLAB-ZINC02457313