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MMsINC code: MMs00714930

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1)C)C(CCCC)CC

InChI:

InChI=1/C15H22N2O3/c1-4-6-7-12(5-2)15(18)16-13-9-8-11(3)14(10-13)17(19)20/h8-10,12H,4-7H2,1-3H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5588 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -5.00945	SlogP: 4.05812	Reactive groups: 0

Topological Properties
Globularity: 0.0483107	Sterimol/B1: 2.85138	Sterimol/B2: 3.6234	Sterimol/B3: 3.93528
Sterimol/B4: 4.9454	Sterimol/L: 17.1684

Surface and Volume Properties
Accessible surface: 536.576	Positive charged surface: 323.5	Negative charged surface: 213.076	Volume: 279.375
Hydrophobic surface: 390.174	Hydrophilic surface: 146.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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.