MMsINC Database Search


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MMsINC code: MMs02384248

Type: Neutral
Formula: C₁₃H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(NCCCN(CC)CC)cc1

InChI:

InChI=1/C13H21N3O2/c1-3-15(4-2)11-5-10-14-12-6-8-13(9-7-12)16(17)18/h6-9,14H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8644 kcal/mol

Physical Properties
Molecular Weight: 251.33 g/mol	logS: -2.72565	SlogP: 2.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0416836	Sterimol/B1: 2.34046	Sterimol/B2: 3.07065	Sterimol/B3: 3.75966
Sterimol/B4: 6.07537	Sterimol/L: 16.8744

Surface and Volume Properties
Accessible surface: 523.321	Positive charged surface: 330.357	Negative charged surface: 192.963	Volume: 259.625
Hydrophobic surface: 377.968	Hydrophilic surface: 145.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02384249
NCID-ZINC04366423