MMsINC Database Search


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MMsINC code: MMs01448965

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)N1CCCC1=O)=O

InChI:

InChI=1/C23H20N2O5/c1-29-16-10-8-15(9-11-16)20-13-18(17-5-2-3-6-19(17)24-20)23(28)30-14-22(27)25-12-4-7-21(25)26/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.523 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -5.48713	SlogP: 3.2162	Reactive groups: 0

Topological Properties
Globularity: 0.00924658	Sterimol/B1: 2.322	Sterimol/B2: 2.60342	Sterimol/B3: 3.00588
Sterimol/B4: 13.1387	Sterimol/L: 17.5351

Surface and Volume Properties
Accessible surface: 688.432	Positive charged surface: 434.732	Negative charged surface: 242.32	Volume: 373.25
Hydrophobic surface: 556.321	Hydrophilic surface: 132.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.