MMsINC Database Search


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MMsINC code: MMs02966270

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

O(CCOCCN1CCN(CC1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H23N3O4/c1-16-6-8-17(9-7-16)10-11-21-12-13-22-15-5-3-2-4-14(15)18(19)20/h2-5H,6-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.288 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -2.31275	SlogP: 1.2376	Reactive groups: 0

Topological Properties
Globularity: 0.130673	Sterimol/B1: 2.10529	Sterimol/B2: 3.54908	Sterimol/B3: 5.23463
Sterimol/B4: 7.28818	Sterimol/L: 15.9369

Surface and Volume Properties
Accessible surface: 591.888	Positive charged surface: 450.619	Negative charged surface: 141.269	Volume: 298.25
Hydrophobic surface: 514.753	Hydrophilic surface: 77.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02966271
PUBCHEM-ZINC02954867