MMsINC Database Search


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MMsINC code: MMs01593075

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O1CCN(CC1)c1ccc(cc1)\C=C\c1nc2c(cc1)c([N+](=O)[O-])ccc2

InChI:

InChI=1/C21H19N3O3/c25-24(26)21-3-1-2-20-19(21)11-8-17(22-20)7-4-16-5-9-18(10-6-16)23-12-14-27-15-13-23/h1-11H,12-15H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.909 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.38274	SlogP: 4.15	Reactive groups: 0

Topological Properties
Globularity: 0.00970656	Sterimol/B1: 2.45735	Sterimol/B2: 2.77162	Sterimol/B3: 3.236
Sterimol/B4: 6.31573	Sterimol/L: 20.0048

Surface and Volume Properties
Accessible surface: 617.419	Positive charged surface: 352.649	Negative charged surface: 259.363	Volume: 338.875
Hydrophobic surface: 497.561	Hydrophilic surface: 119.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.