MMsINC Database Search


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MMsINC code: MMs01151198

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCc1ncccc1)-c1ccccc1

InChI:

InChI=1/C24H22N4O3/c1-30-19-11-12-20(23(14-19)31-2)21-15-22(28(27-21)18-9-4-3-5-10-18)24(29)26-16-17-8-6-7-13-25-17/h3-15H,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.643 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -4.99646	SlogP: 4.1479	Reactive groups: 0

Topological Properties
Globularity: 0.0393955	Sterimol/B1: 2.16698	Sterimol/B2: 3.39791	Sterimol/B3: 3.70825
Sterimol/B4: 13.0118	Sterimol/L: 16.0817

Surface and Volume Properties
Accessible surface: 728.065	Positive charged surface: 494.279	Negative charged surface: 233.786	Volume: 398.875
Hydrophobic surface: 650.958	Hydrophilic surface: 77.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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.