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MMsINC code: MMs02298401

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O(CCN1C(CCCC1C)C)c1cc([N+](=O)[O-])ccc1C#N

InChI:

InChI=1/C16H21N3O3/c1-12-4-3-5-13(2)18(12)8-9-22-16-10-15(19(20)21)7-6-14(16)11-17/h6-7,10,12-13H,3-5,8-9H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3933 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.88288	SlogP: 3.10818	Reactive groups: 0

Topological Properties
Globularity: 0.0955345	Sterimol/B1: 2.33662	Sterimol/B2: 4.09562	Sterimol/B3: 4.9045
Sterimol/B4: 6.25693	Sterimol/L: 14.6902

Surface and Volume Properties
Accessible surface: 525.728	Positive charged surface: 310.921	Negative charged surface: 214.806	Volume: 294.75
Hydrophobic surface: 351.432	Hydrophilic surface: 174.296

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

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

MMs02298402
NCID-ZINC01661273