MMsINC Database Search


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MMsINC code: MMs00297922

Type: Neutral
Formula: C₂₀H₂₂N₆O₃

SMILES:

O(C)c1ccc(cc1)CCn1c2c(nc1-n1nc(cc1C)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C20H22N6O3/c1-12-11-13(2)26(23-12)19-21-17-16(18(27)22-20(28)24(17)3)25(19)10-9-14-5-7-15(29-4)8-6-14/h5-8,11H,9-10H2,1-4H3,(H,22,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5681 kcal/mol

Physical Properties
Molecular Weight: 394.435 g/mol	logS: -4.0565	SlogP: 2.50291	Reactive groups: 0

Topological Properties
Globularity: 0.023215	Sterimol/B1: 2.28864	Sterimol/B2: 2.42886	Sterimol/B3: 3.25572
Sterimol/B4: 10.8217	Sterimol/L: 17.4279

Surface and Volume Properties
Accessible surface: 640.151	Positive charged surface: 443.517	Negative charged surface: 196.634	Volume: 365.75
Hydrophobic surface: 495.605	Hydrophilic surface: 144.546

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.