MMsINC Database Search


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MMsINC code: MMs02125395

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O(C)c1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8795 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -2.74704	SlogP: 2.878	Reactive groups: 0

Topological Properties
Globularity: 0.04229	Sterimol/B1: 2.33789	Sterimol/B2: 3.43472	Sterimol/B3: 3.85173
Sterimol/B4: 11.3398	Sterimol/L: 18.6954

Surface and Volume Properties
Accessible surface: 679.094	Positive charged surface: 482.512	Negative charged surface: 196.582	Volume: 360.375
Hydrophobic surface: 555.581	Hydrophilic surface: 123.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.