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MMsINC code: MMs03318603

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O=C(NCC(CCCC)CC)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H22N2O3/c1-3-5-7-12(4-2)11-16-15(18)13-8-6-9-14(10-13)17(19)20/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6896 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -5.11287	SlogP: 3.541	Reactive groups: 0

Topological Properties
Globularity: 0.0556991	Sterimol/B1: 2.36896	Sterimol/B2: 3.91768	Sterimol/B3: 4.4959
Sterimol/B4: 5.27844	Sterimol/L: 18.8121

Surface and Volume Properties
Accessible surface: 549.351	Positive charged surface: 318.444	Negative charged surface: 230.907	Volume: 278.875
Hydrophobic surface: 386.333	Hydrophilic surface: 163.018

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.