MMsINC Database Search


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MMsINC code: MMs01891495

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C(N1CCCC1)C1CCCN(C1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H23N3O3/c21-17(19-10-3-4-11-19)15-7-5-9-18(13-15)12-14-6-1-2-8-16(14)20(22)23/h1-2,6,8,15H,3-5,7,9-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5127 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.97438	SlogP: 2.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0964164	Sterimol/B1: 3.23796	Sterimol/B2: 3.41016	Sterimol/B3: 4.34662
Sterimol/B4: 6.00407	Sterimol/L: 16.5919

Surface and Volume Properties
Accessible surface: 545.339	Positive charged surface: 370.284	Negative charged surface: 175.055	Volume: 305.5
Hydrophobic surface: 451.686	Hydrophilic surface: 93.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01891496
IBS-ZINC04746218