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MMsINC code: MMs03077110

Type: Neutral
Formula: C₁₉H₂₂N₆O₄

SMILES:

O(C)c1c(OC)cc(N(Cc2cnc3nc(nc(N)c3c2C)N)C=O)cc1OC

InChI:

InChI=1/C19H22N6O4/c1-10-11(7-22-18-15(10)17(20)23-19(21)24-18)8-25(9-26)12-5-13(27-2)16(29-4)14(6-12)28-3/h5-7,9H,8H2,1-4H3,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.765 kcal/mol

Physical Properties
Molecular Weight: 398.423 g/mol	logS: -4.85344	SlogP: 1.95282	Reactive groups: 0

Topological Properties
Globularity: 0.19178	Sterimol/B1: 2.75362	Sterimol/B2: 4.6997	Sterimol/B3: 5.99038
Sterimol/B4: 6.52574	Sterimol/L: 16.1643

Surface and Volume Properties
Accessible surface: 630.464	Positive charged surface: 506.403	Negative charged surface: 119.765	Volume: 361
Hydrophobic surface: 359.752	Hydrophilic surface: 270.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.