MMsINC Database Search


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MMsINC code: MMs00111898

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1CCc2c(cccc2)C1CNCc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H18N2O3/c20-19(21)15-6-3-4-13(10-15)11-18-12-17-16-7-2-1-5-14(16)8-9-22-17/h1-7,10,17-18H,8-9,11-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2407 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.01002	SlogP: 3.36027	Reactive groups: 0

Topological Properties
Globularity: 0.0529447	Sterimol/B1: 3.14917	Sterimol/B2: 3.47244	Sterimol/B3: 3.95997
Sterimol/B4: 5.94583	Sterimol/L: 16.8218

Surface and Volume Properties
Accessible surface: 556.066	Positive charged surface: 323.02	Negative charged surface: 233.046	Volume: 286.375
Hydrophobic surface: 447.436	Hydrophilic surface: 108.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00111899
ASINEX-ZINC00295379