MMsINC Database Search


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MMsINC code: MMs00738323

Type: Ionized
Formula: C₁₄H₂₃N₂O₃+

SMILES:

O(CCCC[NH2+]CCCC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H22N2O3/c1-2-3-10-15-11-4-5-12-19-14-8-6-13(7-9-14)16(17)18/h6-9,15H,2-5,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6797 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.41578	SlogP: 2.1173	Reactive groups: 0

Topological Properties
Globularity: 0.011814	Sterimol/B1: 2.38654	Sterimol/B2: 2.38768	Sterimol/B3: 3.12041
Sterimol/B4: 4.68886	Sterimol/L: 21.5011

Surface and Volume Properties
Accessible surface: 576.853	Positive charged surface: 391.248	Negative charged surface: 185.605	Volume: 275
Hydrophobic surface: 434.149	Hydrophilic surface: 142.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00738322
CHEMBRIDGE-ZINC02898397