MMsINC Database Search


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MMsINC code: MMs00999846

Type: Neutral
Formula: C₂₄H₂₇N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc(N2CCC(CC2)C(OCC)=O)c2c(n1)cccc2

InChI:

InChI=1/C24H27N3O4/c1-4-31-24(28)16-11-13-27(14-12-16)23-18-7-5-6-8-19(18)25-22(26-23)17-9-10-20(29-2)21(15-17)30-3/h5-10,15-16H,4,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.513 kcal/mol

Physical Properties
Molecular Weight: 421.497 g/mol	logS: -6.20375	SlogP: 4.0935	Reactive groups: 0

Topological Properties
Globularity: 0.0404565	Sterimol/B1: 2.44427	Sterimol/B2: 4.76972	Sterimol/B3: 5.31574
Sterimol/B4: 10.1544	Sterimol/L: 20.2115

Surface and Volume Properties
Accessible surface: 743.059	Positive charged surface: 542.589	Negative charged surface: 191.037	Volume: 411.625
Hydrophobic surface: 634.262	Hydrophilic surface: 108.797

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.