MMsINC Database Search


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

MMsINC code: MMs02150486

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O(CC(O)CNC(=O)Nc1cc(cc(c1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O5/c1-12-7-13(2)9-14(8-12)20-18(23)19-10-16(22)11-26-17-5-3-15(4-6-17)21(24)25/h3-9,16,22H,10-11H2,1-2H3,(H2,19,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4444 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -4.80844	SlogP: 2.77304	Reactive groups: 0

Topological Properties
Globularity: 0.0200096	Sterimol/B1: 2.13371	Sterimol/B2: 2.32538	Sterimol/B3: 4.75677
Sterimol/B4: 6.44469	Sterimol/L: 21.9323

Surface and Volume Properties
Accessible surface: 650.68	Positive charged surface: 375.934	Negative charged surface: 274.746	Volume: 331.5
Hydrophobic surface: 456.697	Hydrophilic surface: 193.983

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.