MMsINC Database Search


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

MMsINC code: MMs00611258

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C15H22N2O3/c1-5-11(3)16(12(4)6-2)15(18)13-7-9-14(10-8-13)17(19)20/h7-12H,5-6H2,1-4H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=345.998 kcal/mol

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

Topological Properties
Globularity: 0.213815	Sterimol/B1: 2.23847	Sterimol/B2: 3.80233	Sterimol/B3: 4.63804
Sterimol/B4: 6.51417	Sterimol/L: 13.8316

Surface and Volume Properties
Accessible surface: 482.504	Positive charged surface: 263.66	Negative charged surface: 218.843	Volume: 270.125
Hydrophobic surface: 305.872	Hydrophilic surface: 176.632

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.