MMsINC Database Search


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

CHEMBRIDGE-ZINC04052484

MMsINC code: MMs00760813

Type: Ionized
Formula: C₁₈H₂₀N₃O₅-

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C18H21N3O5/c22-17(15-3-1-2-4-16(15)18(23)24)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(25)26/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/p-1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2896 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -2.50569	SlogP: 0.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0639532	Sterimol/B1: 3.53935	Sterimol/B2: 3.73943	Sterimol/B3: 3.95766
Sterimol/B4: 4.94379	Sterimol/L: 18.0024

Surface and Volume Properties
Accessible surface: 578.275	Positive charged surface: 332.569	Negative charged surface: 245.706	Volume: 326.375
Hydrophobic surface: 377.122	Hydrophilic surface: 201.153

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

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:

MMs00760812
CHEMBRIDGE-ZINC04052484