MMsINC Database Search


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MMsINC code: MMs03030029

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O=C(N(CCN(CC)CC)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H23N3O3/c1-3-20(4-2)14-15-21(17-8-6-5-7-9-17)19(23)16-10-12-18(13-11-16)22(24)25/h5-13H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.03 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -4.59142	SlogP: 3.5834	Reactive groups: 0

Topological Properties
Globularity: 0.142706	Sterimol/B1: 2.22349	Sterimol/B2: 2.2917	Sterimol/B3: 6.01524
Sterimol/B4: 9.70519	Sterimol/L: 15.7161

Surface and Volume Properties
Accessible surface: 575.125	Positive charged surface: 315.993	Negative charged surface: 259.132	Volume: 333.125
Hydrophobic surface: 427.676	Hydrophilic surface: 147.449

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

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Ions/Tautomers related molecules

MMs03030030
PUBCHEM-ZINC03636533