MMsINC Database Search


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

MMsINC code: MMs01426390

Type: Neutral
Formula: C₂₀H₂₃N₃O₇

SMILES:

O(C)c1cc(C(OC(C(=O)Nc2ccc(N(C)C)cc2)C)=O)c([N+](=O)[O-])cc1O
C

InChI:

InChI=1/C20H23N3O7/c1-12(19(24)21-13-6-8-14(9-7-13)22(2)3)30-20(25)15-10-17(28-4)18(29-5)11-16(15)23(26)27/h6-12H,1-5H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.317 kcal/mol

Physical Properties
Molecular Weight: 417.418 g/mol	logS: -4.90865	SlogP: 2.862	Reactive groups: 0

Topological Properties
Globularity: 0.0202461	Sterimol/B1: 2.10745	Sterimol/B2: 3.04639	Sterimol/B3: 3.7057
Sterimol/B4: 9.36605	Sterimol/L: 21.0428

Surface and Volume Properties
Accessible surface: 704.523	Positive charged surface: 490.749	Negative charged surface: 213.775	Volume: 378.125
Hydrophobic surface: 540.552	Hydrophilic surface: 163.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.