MMsINC Database Search


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MMsINC code: MMs00101143

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C(N1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1)CC(C)C

InChI:

InChI=1/C16H23N3O3/c1-13(2)11-16(20)18-9-7-17(8-10-18)12-14-3-5-15(6-4-14)19(21)22/h3-6,13H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5446 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -3.50155	SlogP: 2.5515	Reactive groups: 0

Topological Properties
Globularity: 0.0611897	Sterimol/B1: 2.53669	Sterimol/B2: 4.52512	Sterimol/B3: 4.93797
Sterimol/B4: 5.00721	Sterimol/L: 17.1127

Surface and Volume Properties
Accessible surface: 563.873	Positive charged surface: 367.714	Negative charged surface: 196.159	Volume: 298.5
Hydrophobic surface: 411.786	Hydrophilic surface: 152.087

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

MMs00101144
ASINEX-ZINC00258110