MMsINC Database Search


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

MMsINC code: MMs02054889

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cccc([N+](=O)[O-])c2C)C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H21N3O4/c1-12-7-8-16(9-13(12)2)22-11-15(10-19(22)24)21-20(25)17-5-4-6-18(14(17)3)23(26)27/h4-9,15H,10-11H2,1-3H3,(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.352 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.35075	SlogP: 3.05536	Reactive groups: 0

Topological Properties
Globularity: 0.0335912	Sterimol/B1: 3.02666	Sterimol/B2: 3.27325	Sterimol/B3: 3.94135
Sterimol/B4: 5.27092	Sterimol/L: 20.0755

Surface and Volume Properties
Accessible surface: 620.756	Positive charged surface: 345.324	Negative charged surface: 275.432	Volume: 342.375
Hydrophobic surface: 487.584	Hydrophilic surface: 133.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.