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MMsINC code: MMs01651074

Type: Neutral
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O=C(Nc1cc(C)c(cc1[N+](=O)[O-])C)C[NH+]1CCCCC1C

InChI:

InChI=1/C16H23N3O3/c1-11-8-14(15(19(21)22)9-12(11)2)17-16(20)10-18-7-5-4-6-13(18)3/h8-9,13H,4-7,10H2,1-3H3,(H,17,20)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5828 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -4.2799	SlogP: 1.60744	Reactive groups: 0

Topological Properties
Globularity: 0.0723502	Sterimol/B1: 2.0756	Sterimol/B2: 3.32313	Sterimol/B3: 4.62603
Sterimol/B4: 7.9236	Sterimol/L: 16.1802

Surface and Volume Properties
Accessible surface: 565.384	Positive charged surface: 362.959	Negative charged surface: 202.425	Volume: 303.75
Hydrophobic surface: 436.354	Hydrophilic surface: 129.03

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

MMs01651075
ENAMINE-ZINC06049295