MMsINC Database Search


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MMsINC code: MMs02716443

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(c1ccc(cc1)C)c1nc(nc(-n2ncc(C(OCC)=O)c2-c2ccccc2)c1)C

InChI:

InChI=1/C24H22N4O3/c1-4-30-24(29)20-15-25-28(23(20)18-8-6-5-7-9-18)21-14-22(27-17(3)26-21)31-19-12-10-16(2)11-13-19/h5-15H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.648 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -6.41721	SlogP: 4.91514	Reactive groups: 0

Topological Properties
Globularity: 0.0297869	Sterimol/B1: 2.6348	Sterimol/B2: 3.51231	Sterimol/B3: 3.71289
Sterimol/B4: 8.65329	Sterimol/L: 21.5849

Surface and Volume Properties
Accessible surface: 714.86	Positive charged surface: 460.986	Negative charged surface: 253.875	Volume: 398.875
Hydrophobic surface: 625.257	Hydrophilic surface: 89.603

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: 1

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Ions/Tautomers related molecules: no related molecules available.