MMsINC Database Search


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MMsINC code: MMs01695254

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1ccccc1C(=O)\C=C\c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C21H22N2O4/c1-27-21-8-4-3-7-17(21)20(24)12-10-16-9-11-18(19(15-16)23(25)26)22-13-5-2-6-14-22/h3-4,7-12,15H,2,5-6,13-14H2,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.134 kcal/mol

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

Topological Properties
Globularity: 0.025239	Sterimol/B1: 3.60341	Sterimol/B2: 3.64146	Sterimol/B3: 4.49152
Sterimol/B4: 6.66291	Sterimol/L: 18.8744

Surface and Volume Properties
Accessible surface: 638.659	Positive charged surface: 399.719	Negative charged surface: 238.94	Volume: 350.5
Hydrophobic surface: 530.606	Hydrophilic surface: 108.053

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.