MMsINC Database Search


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MMsINC code: MMs01901273

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O1c2cc(NCCCOC)c3c(c2Nc2c1cccc2)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C24H20N2O4/c1-29-12-6-11-25-17-13-19-22(26-16-9-4-5-10-18(16)30-19)21-20(17)23(27)14-7-2-3-8-15(14)24(21)28/h2-5,7-10,13,25-26H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.099 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.19514	SlogP: 4.7597	Reactive groups: 0

Topological Properties
Globularity: 0.00794805	Sterimol/B1: 2.43026	Sterimol/B2: 2.57627	Sterimol/B3: 6.40885
Sterimol/B4: 9.62602	Sterimol/L: 18.1012

Surface and Volume Properties
Accessible surface: 662.261	Positive charged surface: 443.049	Negative charged surface: 219.213	Volume: 373.375
Hydrophobic surface: 589.352	Hydrophilic surface: 72.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.