MMsINC Database Search


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MMsINC code: MMs00807431

Type: Ionized
Formula: C₁₅H₂₃N₂O₃+

SMILES:

O(CCC[NH+]1CCC(CC1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H22N2O3/c1-13-6-9-16(10-7-13)8-3-11-20-15-5-2-4-14(12-15)17(18)19/h2,4-5,12-13H,3,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0426 kcal/mol

Physical Properties
Molecular Weight: 279.36 g/mol	logS: -3.57013	SlogP: 1.6785	Reactive groups: 0

Topological Properties
Globularity: 0.0285294	Sterimol/B1: 3.08776	Sterimol/B2: 3.53088	Sterimol/B3: 3.9174
Sterimol/B4: 4.91832	Sterimol/L: 18.8049

Surface and Volume Properties
Accessible surface: 550.556	Positive charged surface: 372.296	Negative charged surface: 178.26	Volume: 282.625
Hydrophobic surface: 426.207	Hydrophilic surface: 124.349

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:

MMs00807430
CHEMBRIDGE-ZINC04870051