MMsINC Database Search


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

MMsINC code: MMs01635100

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O(c1c2c(cncc2)c([N+](=O)[O-])cc1)c1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C21H20N4O4/c1-15(26)23-10-12-24(13-11-23)16-2-4-17(5-3-16)29-21-7-6-20(25(27)28)19-14-22-9-8-18(19)21/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.567 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -4.72775	SlogP: 3.6038	Reactive groups: 0

Topological Properties
Globularity: 0.0551748	Sterimol/B1: 2.79041	Sterimol/B2: 4.26212	Sterimol/B3: 4.73582
Sterimol/B4: 5.68079	Sterimol/L: 18.9479

Surface and Volume Properties
Accessible surface: 639.786	Positive charged surface: 395.407	Negative charged surface: 233.068	Volume: 355.375
Hydrophobic surface: 494.885	Hydrophilic surface: 144.901

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.