MMsINC Database Search


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

MMsINC code: MMs00629091

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C15H22N2O3/c1-5-11(3)16(12(4)6-2)15(18)13-8-7-9-14(10-13)17(19)20/h7-12H,5-6H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=386.63 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.92763	SlogP: 3.634	Reactive groups: 0

Topological Properties
Globularity: 0.195567	Sterimol/B1: 2.14544	Sterimol/B2: 3.27937	Sterimol/B3: 5.81082
Sterimol/B4: 5.93948	Sterimol/L: 13.7318

Surface and Volume Properties
Accessible surface: 481.471	Positive charged surface: 264.634	Negative charged surface: 216.837	Volume: 270.75
Hydrophobic surface: 307.353	Hydrophilic surface: 174.118

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.