MMsINC Database Search


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MMsINC code: MMs01933104

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C(=O)C)c1c2-c3n(c4c(n3)cccc4)C(=Nc2n(c1)CCc1ccc(OC)cc1)C

InChI:

InChI=1/C24H22N4O3/c1-15-25-23-22(24-26-19-6-4-5-7-20(19)28(15)24)21(31-16(2)29)14-27(23)13-12-17-8-10-18(30-3)11-9-17/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.579 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.93381	SlogP: 4.85937	Reactive groups: 0

Topological Properties
Globularity: 0.0134124	Sterimol/B1: 1.969	Sterimol/B2: 2.38729	Sterimol/B3: 3.23633
Sterimol/B4: 11.2728	Sterimol/L: 20.9691

Surface and Volume Properties
Accessible surface: 709.343	Positive charged surface: 443.658	Negative charged surface: 265.685	Volume: 394.625
Hydrophobic surface: 613.724	Hydrophilic surface: 95.619

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.