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MMsINC code: MMs01581328

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C(NC1CCCCC1C)c1cc([N+](=O)[O-])c(NC2CC2)cc1

InChI:

InChI=1/C17H23N3O3/c1-11-4-2-3-5-14(11)19-17(21)12-6-9-15(18-13-7-8-13)16(10-12)20(22)23/h6,9-11,13-14,18H,2-5,7-8H2,1H3,(H,19,21)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5182 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.34299	SlogP: 3.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0556118	Sterimol/B1: 2.30511	Sterimol/B2: 2.4403	Sterimol/B3: 5.20662
Sterimol/B4: 7.35432	Sterimol/L: 17.0998

Surface and Volume Properties
Accessible surface: 576.6	Positive charged surface: 352.117	Negative charged surface: 224.483	Volume: 310.25
Hydrophobic surface: 406.238	Hydrophilic surface: 170.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.