MMsINC Database Search


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

MMsINC code: MMs01990419

Type: Ionized
Formula: C₂₄H₂₁N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)-c1ccccc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C24H22N2O3/c27-23(20-6-8-21(9-7-20)24(28)29)26-16-14-25(15-17-26)22-12-10-19(11-13-22)18-4-2-1-3-5-18/h1-13H,14-17H2,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.792 kcal/mol

Physical Properties
Molecular Weight: 385.443 g/mol	logS: -5.95184	SlogP: 2.6795	Reactive groups: 0

Topological Properties
Globularity: 0.0339246	Sterimol/B1: 3.47234	Sterimol/B2: 3.57933	Sterimol/B3: 3.87404
Sterimol/B4: 5.77076	Sterimol/L: 21.5325

Surface and Volume Properties
Accessible surface: 672.039	Positive charged surface: 378.538	Negative charged surface: 288.692	Volume: 377
Hydrophobic surface: 538.814	Hydrophilic surface: 133.225

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:

MMs01990418
IFLAB-ZINC02457299