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MMsINC code: MMs01706482

Type: Tautomer
Formula: C₁₅H₂₁N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CN(C)C1CCCCC1

InChI:

InChI=1/C15H21N3O3/c1-17(13-5-3-2-4-6-13)11-15(19)16-12-7-9-14(10-8-12)18(20)21/h7-10,13H,2-6,11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2744 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -3.74623	SlogP: 2.7978	Reactive groups: 0

Topological Properties
Globularity: 0.0396136	Sterimol/B1: 1.969	Sterimol/B2: 3.17341	Sterimol/B3: 4.58859
Sterimol/B4: 4.68333	Sterimol/L: 18.1148

Surface and Volume Properties
Accessible surface: 533.318	Positive charged surface: 341.115	Negative charged surface: 192.203	Volume: 279.125
Hydrophobic surface: 412.528	Hydrophilic surface: 120.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01706481
ENAMINE-ZINC06851676