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MMsINC code: MMs01563716

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O=C(N1CCCCCC1)c1cc([N+](=O)[O-])c(NC2CC2)cc1

InChI:

InChI=1/C16H21N3O3/c20-16(18-9-3-1-2-4-10-18)12-5-8-14(17-13-6-7-13)15(11-12)19(21)22/h5,8,11,13,17H,1-4,6-7,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.807 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.52001	SlogP: 3.1853	Reactive groups: 0

Topological Properties
Globularity: 0.087253	Sterimol/B1: 2.48327	Sterimol/B2: 3.62632	Sterimol/B3: 5.23193
Sterimol/B4: 6.04787	Sterimol/L: 14.9043

Surface and Volume Properties
Accessible surface: 533.771	Positive charged surface: 331.619	Negative charged surface: 202.152	Volume: 289.5
Hydrophobic surface: 385.679	Hydrophilic surface: 148.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.