MMsINC Database Search


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MMsINC code: MMs00296875

Type: Neutral
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O1CC[N+](CC1)(CC=C)CCOc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H21N2O4/c1-2-7-17(8-11-20-12-9-17)10-13-21-15-5-3-14(4-6-15)16(18)19/h2-6H,1,7-13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.87 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -2.78071	SlogP: 2.0066	Reactive groups: 0

Topological Properties
Globularity: 0.143477	Sterimol/B1: 2.31473	Sterimol/B2: 2.82847	Sterimol/B3: 5.31927
Sterimol/B4: 5.67344	Sterimol/L: 15.433

Surface and Volume Properties
Accessible surface: 511.218	Positive charged surface: 317.863	Negative charged surface: 193.356	Volume: 279.125
Hydrophobic surface: 361.002	Hydrophilic surface: 150.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules: no related molecules available.