MMsINC Database Search


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

MMsINC code: MMs02810523

Type: Ionized
Formula: C₁₄H₂₁N₂O₃+

SMILES:

OC(C[NH+]1CCC(CC1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H20N2O3/c1-11-6-8-15(9-7-11)10-14(17)12-2-4-13(5-3-12)16(18)19/h2-5,11,14,17H,6-10H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4519 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -3.089	SlogP: 1.0385	Reactive groups: 0

Topological Properties
Globularity: 0.0507913	Sterimol/B1: 3.05832	Sterimol/B2: 3.58812	Sterimol/B3: 3.96264
Sterimol/B4: 3.99927	Sterimol/L: 16.878

Surface and Volume Properties
Accessible surface: 507.808	Positive charged surface: 331.997	Negative charged surface: 175.811	Volume: 262.375
Hydrophobic surface: 356.231	Hydrophilic surface: 151.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02810522
PUBCHEM-ZINC01470055