MMsINC Database Search


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MMsINC code: MMs01348089

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)C(C[N+](=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H22N2O4/c1-29-24-13-18(11-12-23(24)30-16-17-7-3-2-4-8-17)21(15-26(27)28)20-14-25-22-10-6-5-9-19(20)22/h2-14,21,25H,15-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.689 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.98164	SlogP: 5.4305	Reactive groups: 1

Topological Properties
Globularity: 0.128676	Sterimol/B1: 2.1378	Sterimol/B2: 2.19726	Sterimol/B3: 7.23427
Sterimol/B4: 8.12137	Sterimol/L: 18.8887

Surface and Volume Properties
Accessible surface: 697.91	Positive charged surface: 404.957	Negative charged surface: 289.782	Volume: 386
Hydrophobic surface: 573.058	Hydrophilic surface: 124.852

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.