MMsINC Database Search


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MMsINC code: MMs02898914

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

OC(=O)C1CN(CC1c1ccc([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

InChI=1/C18H18N2O4/c21-18(22)17-12-19(10-13-4-2-1-3-5-13)11-16(17)14-6-8-15(9-7-14)20(23)24/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4269 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.65165	SlogP: 3.1614	Reactive groups: 0

Topological Properties
Globularity: 0.0917669	Sterimol/B1: 3.71007	Sterimol/B2: 3.87397	Sterimol/B3: 4.15345
Sterimol/B4: 4.36409	Sterimol/L: 17.5971

Surface and Volume Properties
Accessible surface: 547.972	Positive charged surface: 306.258	Negative charged surface: 241.714	Volume: 303.625
Hydrophobic surface: 390.19	Hydrophilic surface: 157.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.