MMsINC Database Search


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MMsINC code: MMs03439329

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1C(CC)C

InChI:

InChI=1/C17H18N2O3/c1-3-12(2)15-6-4-5-7-16(15)18-11-13-10-14(19(21)22)8-9-17(13)20/h4-12,20H,3H2,1-2H3/b18-11+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1246 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -5.44403	SlogP: 4.5645	Reactive groups: 0

Topological Properties
Globularity: 0.115088	Sterimol/B1: 1.969	Sterimol/B2: 2.46215	Sterimol/B3: 5.22356
Sterimol/B4: 8.82554	Sterimol/L: 14.7153

Surface and Volume Properties
Accessible surface: 544.346	Positive charged surface: 303.97	Negative charged surface: 240.377	Volume: 291.75
Hydrophobic surface: 382.82	Hydrophilic surface: 161.526

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: no related molecules available.