MMsINC Database Search


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MMsINC code: MMs01797497

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)c1cc(OC)c(OC)cc1)c2C

InChI:

InChI=1/C24H21NO5/c1-14-22-15(10-19-17-6-4-5-7-18(17)24(26)30-23(14)19)12-25(13-29-22)16-8-9-20(27-2)21(11-16)28-3/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.016 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -6.55282	SlogP: 4.83472	Reactive groups: 0

Topological Properties
Globularity: 0.0172465	Sterimol/B1: 1.98862	Sterimol/B2: 2.59276	Sterimol/B3: 3.80878
Sterimol/B4: 9.11137	Sterimol/L: 18.5543

Surface and Volume Properties
Accessible surface: 654.044	Positive charged surface: 440.672	Negative charged surface: 203.521	Volume: 373.875
Hydrophobic surface: 558.378	Hydrophilic surface: 95.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.