MMsINC Database Search


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MMsINC code: MMs00799311

Type: Neutral
Formula: C₁₅H₂₃N₃O₃

SMILES:

O(CCCCN1CCN(CC1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H23N3O3/c1-16-8-10-17(11-9-16)7-2-3-12-21-15-6-4-5-14(13-15)18(19)20/h4-6,13H,2-3,7-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7206 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -2.57365	SlogP: 2.0012	Reactive groups: 0

Topological Properties
Globularity: 0.0211662	Sterimol/B1: 3.09596	Sterimol/B2: 3.25374	Sterimol/B3: 3.35551
Sterimol/B4: 4.81695	Sterimol/L: 20.0457

Surface and Volume Properties
Accessible surface: 576.747	Positive charged surface: 414.864	Negative charged surface: 161.883	Volume: 289.75
Hydrophobic surface: 484.095	Hydrophilic surface: 92.652

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

MMs00799312
CHEMBRIDGE-ZINC04842046