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MMsINC code: MMs00354862

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OC(CNc1cc(N2CCCCC2)ccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H21N3O3/c1-11(18)10-15-13-9-12(5-6-14(13)17(19)20)16-7-3-2-4-8-16/h5-6,9,11,15,18H,2-4,7-8,10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.919 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -2.7778	SlogP: 2.3778	Reactive groups: 0

Topological Properties
Globularity: 0.049816	Sterimol/B1: 2.06614	Sterimol/B2: 3.17669	Sterimol/B3: 3.20259
Sterimol/B4: 8.78217	Sterimol/L: 14.1359

Surface and Volume Properties
Accessible surface: 523.624	Positive charged surface: 345.614	Negative charged surface: 178.01	Volume: 266.75
Hydrophobic surface: 366.372	Hydrophilic surface: 157.252

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.