MMsINC Database Search


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MMsINC code: MMs02272405

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(CCNc1c2c(ccc1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H16N2O3/c21-20(22)15-8-10-16(11-9-15)23-13-12-19-18-7-3-5-14-4-1-2-6-17(14)18/h1-11,19H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.807 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.69417	SlogP: 4.2389	Reactive groups: 0

Topological Properties
Globularity: 0.039785	Sterimol/B1: 2.52767	Sterimol/B2: 2.76619	Sterimol/B3: 3.98055
Sterimol/B4: 7.11014	Sterimol/L: 17.4888

Surface and Volume Properties
Accessible surface: 567.075	Positive charged surface: 286.445	Negative charged surface: 269.559	Volume: 291.625
Hydrophobic surface: 471.301	Hydrophilic surface: 95.774

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.