MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02252792

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O=C(N(CC(C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N2O3/c1-11(2)9-16(10-12(3)4)15(18)13-5-7-14(8-6-13)17(19)20/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.324 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.67675	SlogP: 3.349	Reactive groups: 0

Topological Properties
Globularity: 0.093254	Sterimol/B1: 2.13473	Sterimol/B2: 3.16931	Sterimol/B3: 3.74047
Sterimol/B4: 8.29376	Sterimol/L: 14.6086

Surface and Volume Properties
Accessible surface: 507.49	Positive charged surface: 287.895	Negative charged surface: 219.595	Volume: 279
Hydrophobic surface: 333.165	Hydrophilic surface: 174.325

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.