MMsINC Database Search


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MMsINC code: MMs01967373

Type: Neutral
Formula: C₂₃H₂₂N₄O₄

SMILES:

o1nc(nc1CN(C(C)C)C(=O)CCN1C(=O)c2c(cccc2)C1=O)-c1ccccc1

InChI:

InChI=1/C23H22N4O4/c1-15(2)27(14-19-24-21(25-31-19)16-8-4-3-5-9-16)20(28)12-13-26-22(29)17-10-6-7-11-18(17)23(26)30/h3-11,15H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6664 kcal/mol

Physical Properties
Molecular Weight: 418.453 g/mol	logS: -6.1044	SlogP: 3.4263	Reactive groups: 0

Topological Properties
Globularity: 0.0805294	Sterimol/B1: 2.39098	Sterimol/B2: 3.5946	Sterimol/B3: 5.73075
Sterimol/B4: 8.73529	Sterimol/L: 19.0906

Surface and Volume Properties
Accessible surface: 706.486	Positive charged surface: 401.209	Negative charged surface: 305.277	Volume: 391.875
Hydrophobic surface: 524.175	Hydrophilic surface: 182.311

Pharmacophoric Properties
Hydrogen bond donors: 0	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.