MMsINC Database Search


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MMsINC code: MMs02644553

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN(C)C1CCN(CC1)C

InChI:

InChI=1/C14H21N3O2/c1-15-9-7-13(8-10-15)16(2)11-12-3-5-14(6-4-12)17(18)19/h3-6,13H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9323 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.49683	SlogP: 2.3872	Reactive groups: 0

Topological Properties
Globularity: 0.0588542	Sterimol/B1: 2.92925	Sterimol/B2: 3.09548	Sterimol/B3: 3.77571
Sterimol/B4: 4.65331	Sterimol/L: 16.3731

Surface and Volume Properties
Accessible surface: 494.882	Positive charged surface: 347.425	Negative charged surface: 147.456	Volume: 262.75
Hydrophobic surface: 404.646	Hydrophilic surface: 90.236

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

MMs02644554
PUBCHEM-ZINC00240347