MMsINC Database Search


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MMsINC code: MMs03185588

Type: Ionized
Formula: C₁₄H₂₁N₂O₃+

SMILES:

OCCC1[NH+](CCCC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H20N2O3/c17-9-7-13-5-1-2-8-15(13)11-12-4-3-6-14(10-12)16(18)19/h3-4,6,10,13,17H,1-2,5,7-9,11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6107 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -2.77555	SlogP: 1.181	Reactive groups: 0

Topological Properties
Globularity: 0.130156	Sterimol/B1: 2.47737	Sterimol/B2: 3.51462	Sterimol/B3: 5.79383
Sterimol/B4: 6.30926	Sterimol/L: 14.3421

Surface and Volume Properties
Accessible surface: 499.639	Positive charged surface: 321.94	Negative charged surface: 177.699	Volume: 262.875
Hydrophobic surface: 355.475	Hydrophilic surface: 144.164

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

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Parent related molecule:

MMs03185587
PUBCHEM-ZINC04948700