MMsINC Database Search


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MMsINC code: MMs00287449

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C13H18N2O3/c1-2-3-4-5-9-14-13(16)11-7-6-8-12(10-11)15(17)18/h6-8,10H,2-5,9H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1672 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -4.39588	SlogP: 2.9049	Reactive groups: 0

Topological Properties
Globularity: 0.0127775	Sterimol/B1: 2.37516	Sterimol/B2: 2.37664	Sterimol/B3: 3.89876
Sterimol/B4: 4.52813	Sterimol/L: 18.8306

Surface and Volume Properties
Accessible surface: 511.823	Positive charged surface: 303.691	Negative charged surface: 208.132	Volume: 244.875
Hydrophobic surface: 362.445	Hydrophilic surface: 149.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.