MMsINC Database Search


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MMsINC code: MMs00254609

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)C

InChI:

InChI=1/C20H22N4O3/c1-13(25)21-11-10-19-23-17-12-15(6-9-18(17)24(19)2)22-20(26)14-4-7-16(27-3)8-5-14/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3737 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.76574	SlogP: 2.87197	Reactive groups: 0

Topological Properties
Globularity: 0.0140456	Sterimol/B1: 2.27912	Sterimol/B2: 3.22805	Sterimol/B3: 3.69642
Sterimol/B4: 6.86985	Sterimol/L: 22.6682

Surface and Volume Properties
Accessible surface: 666.713	Positive charged surface: 450.743	Negative charged surface: 215.97	Volume: 353.875
Hydrophobic surface: 540.057	Hydrophilic surface: 126.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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.