MMsINC Database Search


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MMsINC code: MMs01379178

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N1CCCN(c2nc3c(nc12)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=232.369 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -3.69822	SlogP: 2.8877	Reactive groups: 0

Topological Properties
Globularity: 0.238961	Sterimol/B1: 2.23461	Sterimol/B2: 4.19512	Sterimol/B3: 6.11771
Sterimol/B4: 7.92454	Sterimol/L: 13.8846

Surface and Volume Properties
Accessible surface: 568.631	Positive charged surface: 404.199	Negative charged surface: 164.432	Volume: 344.125
Hydrophobic surface: 484.949	Hydrophilic surface: 83.682

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.