MMsINC Database Search


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MMsINC code: MMs01797200

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)c1cc(OC)cc(OC)c1)c2C

InChI:

InChI=1/C24H21NO5/c1-14-22-15(8-21-19-6-4-5-7-20(19)24(26)30-23(14)21)12-25(13-29-22)16-9-17(27-2)11-18(10-16)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)=179.403 kcal/mol

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

Topological Properties
Globularity: 0.0144148	Sterimol/B1: 2.0242	Sterimol/B2: 2.62468	Sterimol/B3: 3.24098
Sterimol/B4: 9.30889	Sterimol/L: 18.9769

Surface and Volume Properties
Accessible surface: 652.995	Positive charged surface: 436.433	Negative charged surface: 206.71	Volume: 372.375
Hydrophobic surface: 553.666	Hydrophilic surface: 99.329

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.