MMsINC Database Search


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

MMsINC code: MMs00551742

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)CCc1ccccc1

InChI:

InChI=1/C19H21N3O3/c23-19(11-6-16-4-2-1-3-5-16)21-14-12-20(13-15-21)17-7-9-18(10-8-17)22(24)25/h1-5,7-10H,6,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.01 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.02923	SlogP: 2.87617	Reactive groups: 0

Topological Properties
Globularity: 0.0581847	Sterimol/B1: 2.53977	Sterimol/B2: 3.56257	Sterimol/B3: 3.92616
Sterimol/B4: 6.57354	Sterimol/L: 18.9609

Surface and Volume Properties
Accessible surface: 603.105	Positive charged surface: 349.996	Negative charged surface: 253.109	Volume: 325.125
Hydrophobic surface: 476.98	Hydrophilic surface: 126.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.