MMsINC Database Search


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MMsINC code: MMs01630269

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)\C=C\c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C21H22N2O4/c1-27-18-7-5-6-17(15-18)21(24)11-9-16-8-10-19(20(14-16)23(25)26)22-12-3-2-4-13-22/h5-11,14-15H,2-4,12-13H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.845 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.48568	SlogP: 4.4898	Reactive groups: 1

Topological Properties
Globularity: 0.0233539	Sterimol/B1: 3.61449	Sterimol/B2: 3.6316	Sterimol/B3: 3.73754
Sterimol/B4: 6.5603	Sterimol/L: 20.6366

Surface and Volume Properties
Accessible surface: 642.397	Positive charged surface: 393.217	Negative charged surface: 249.18	Volume: 350.625
Hydrophobic surface: 520.872	Hydrophilic surface: 121.525

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

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.