MMsINC Database Search


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MMsINC code: MMs02329393

Type: Ionized
Formula: C₁₄H₁₉N₂O₃+

SMILES:

O=C(CC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O3/c17-14(8-11-15-9-2-1-3-10-15)12-4-6-13(7-5-12)16(18)19/h4-7H,1-3,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.096 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.98959	SlogP: 1.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0389427	Sterimol/B1: 2.60871	Sterimol/B2: 3.04516	Sterimol/B3: 3.71089
Sterimol/B4: 5.36855	Sterimol/L: 16.8003

Surface and Volume Properties
Accessible surface: 504.787	Positive charged surface: 319.831	Negative charged surface: 184.956	Volume: 256.125
Hydrophobic surface: 367.956	Hydrophilic surface: 136.831

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

search links for this molecule:

Parent related molecule:

MMs02329392
NCID-ZINC01699180