MMsINC Database Search


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MMsINC code: MMs01723159

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)c1cc(nc2c1cccc2)-c1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C24H26N2O4/c1-15-13-26(14-16(2)30-15)24(27)19-12-21(25-20-8-6-5-7-18(19)20)17-9-10-22(28-3)23(11-17)29-4/h5-12,15-16H,13-14H2,1-4H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.505 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.4554	SlogP: 4.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0867819	Sterimol/B1: 3.73736	Sterimol/B2: 3.84775	Sterimol/B3: 4.94155
Sterimol/B4: 9.69135	Sterimol/L: 16.8315

Surface and Volume Properties
Accessible surface: 697.581	Positive charged surface: 487.354	Negative charged surface: 201.032	Volume: 394.25
Hydrophobic surface: 581.625	Hydrophilic surface: 115.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.