MMsINC Database Search


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MMsINC code: MMs01020345

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O(C(=O)c1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccccc2)ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.034 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -6.6701	SlogP: 4.46634	Reactive groups: 0

Topological Properties
Globularity: 0.0126049	Sterimol/B1: 2.82885	Sterimol/B2: 2.98799	Sterimol/B3: 3.11478
Sterimol/B4: 8.26046	Sterimol/L: 20.8447

Surface and Volume Properties
Accessible surface: 713.821	Positive charged surface: 435.598	Negative charged surface: 272.426	Volume: 395.625
Hydrophobic surface: 612.866	Hydrophilic surface: 100.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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.