MMsINC Database Search


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MMsINC code: MMs00542077

Type: Neutral
Formula: C₁₄H₂₁N₃O₄

SMILES:

O1CCN(CC1)c1cc(NC(CC)CO)c([N+](=O)[O-])cc1

InChI:

InChI=1/C14H21N3O4/c1-2-11(10-18)15-13-9-12(3-4-14(13)17(19)20)16-5-7-21-8-6-16/h3-4,9,11,15,18H,2,5-8,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.627 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.5169	SlogP: 1.6142	Reactive groups: 0

Topological Properties
Globularity: 0.134847	Sterimol/B1: 2.09913	Sterimol/B2: 3.81214	Sterimol/B3: 6.42257
Sterimol/B4: 6.87015	Sterimol/L: 13.7586

Surface and Volume Properties
Accessible surface: 519.056	Positive charged surface: 360.308	Negative charged surface: 158.748	Volume: 278.375
Hydrophobic surface: 354.41	Hydrophilic surface: 164.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.