MMsINC Database Search


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

MMsINC code: MMs00772833

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1N1CCN(CC1)C(=O)c1ccccc1OC

InChI:

InChI=1/C18H18ClN3O4/c1-26-17-5-3-2-4-14(17)18(23)21-10-8-20(9-11-21)16-7-6-13(22(24)25)12-15(16)19/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.201 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -4.87051	SlogP: 3.2192	Reactive groups: 0

Topological Properties
Globularity: 0.117128	Sterimol/B1: 2.22596	Sterimol/B2: 3.82884	Sterimol/B3: 4.87662
Sterimol/B4: 7.61704	Sterimol/L: 16.6682

Surface and Volume Properties
Accessible surface: 599.235	Positive charged surface: 338.912	Negative charged surface: 260.323	Volume: 330.25
Hydrophobic surface: 476.137	Hydrophilic surface: 123.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.