MMsINC Database Search


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MMsINC code: MMs02316226

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

OC(CN(CC(O)C)c1cc2Cc3cc([N+](=O)[O-])ccc3-c2cc1)C

InChI:

InChI=1/C19H22N2O4/c1-12(22)10-20(11-13(2)23)16-3-5-18-14(8-16)7-15-9-17(21(24)25)4-6-19(15)18/h3-6,8-9,12-13,22-23H,7,10-11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.001 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -5.24912	SlogP: 2.73397	Reactive groups: 0

Topological Properties
Globularity: 0.0433263	Sterimol/B1: 2.12397	Sterimol/B2: 2.90218	Sterimol/B3: 3.74764
Sterimol/B4: 8.7298	Sterimol/L: 17.1006

Surface and Volume Properties
Accessible surface: 594.676	Positive charged surface: 349.15	Negative charged surface: 234.525	Volume: 328.75
Hydrophobic surface: 391.02	Hydrophilic surface: 203.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.