MMsINC Database Search


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MMsINC code: MMs01850500

Type: Neutral
Formula: C₂₁H₂₄N₆O₃

SMILES:

O(C(=O)c1cnc(nc1Nc1ccccc1C(=O)N(C)C)-n1nc(cc1C)C)CC

InChI:

InChI=1/C21H24N6O3/c1-6-30-20(29)16-12-22-21(27-14(3)11-13(2)25-27)24-18(16)23-17-10-8-7-9-15(17)19(28)26(4)5/h7-12H,6H2,1-5H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.754 kcal/mol

Physical Properties
Molecular Weight: 408.462 g/mol	logS: -4.35083	SlogP: 2.90124	Reactive groups: 0

Topological Properties
Globularity: 0.0334218	Sterimol/B1: 1.97223	Sterimol/B2: 2.91955	Sterimol/B3: 3.55178
Sterimol/B4: 13.0877	Sterimol/L: 16.2883

Surface and Volume Properties
Accessible surface: 698.013	Positive charged surface: 512.653	Negative charged surface: 185.359	Volume: 391.25
Hydrophobic surface: 586.059	Hydrophilic surface: 111.954

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.