MMsINC Database Search


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MMsINC code: MMs00936828

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)cc1c(OCN(C1)Cc1cc(OC)ccc1)c2C

InChI:

InChI=1/C24H21NO4/c1-15-22-17(11-21-19-8-3-4-9-20(19)24(26)29-23(15)21)13-25(14-28-22)12-16-6-5-7-18(10-16)27-2/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.538 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.44648	SlogP: 5.08812	Reactive groups: 0

Topological Properties
Globularity: 0.0741531	Sterimol/B1: 1.969	Sterimol/B2: 3.73877	Sterimol/B3: 5.17726
Sterimol/B4: 8.09277	Sterimol/L: 19.3554

Surface and Volume Properties
Accessible surface: 644.352	Positive charged surface: 415.825	Negative charged surface: 218.675	Volume: 368.125
Hydrophobic surface: 552.195	Hydrophilic surface: 92.157

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.