MMsINC Database Search


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MMsINC code: MMs03730867

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])C)\C=N/c1ccccc1C(CC)C

InChI:

InChI=1/C18H20N2O3/c1-4-13(3)15-7-5-6-8-16(15)19-11-14-9-12(2)10-17(18(14)21)20(22)23/h5-11,13,21H,4H2,1-3H3/b19-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.807 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -5.91795	SlogP: 4.87292	Reactive groups: 0

Topological Properties
Globularity: 0.221319	Sterimol/B1: 2.53176	Sterimol/B2: 3.29153	Sterimol/B3: 6.17536
Sterimol/B4: 6.28632	Sterimol/L: 14.2682

Surface and Volume Properties
Accessible surface: 524.277	Positive charged surface: 312.608	Negative charged surface: 211.669	Volume: 304.125
Hydrophobic surface: 346.575	Hydrophilic surface: 177.702

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.