MMsINC Database Search


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MMsINC code: MMs00558185

Type: Neutral
Formula: C₁₉H₂₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(CC)C(=NN3CCO)c1ccccc1)C

InChI:

InChI=1/C19H22N6O3/c1-4-13-14(12-8-6-5-7-9-12)21-24(10-11-26)18-20-16-15(25(13)18)17(27)23(3)19(28)22(16)2/h5-9,13,26H,4,10-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4198 kcal/mol

Physical Properties
Molecular Weight: 382.424 g/mol	logS: -3.76176	SlogP: 1.7881	Reactive groups: 0

Topological Properties
Globularity: 0.105996	Sterimol/B1: 2.55013	Sterimol/B2: 5.46249	Sterimol/B3: 5.72197
Sterimol/B4: 6.42473	Sterimol/L: 15.6124

Surface and Volume Properties
Accessible surface: 610.797	Positive charged surface: 447.112	Negative charged surface: 163.685	Volume: 354.75
Hydrophobic surface: 454.816	Hydrophilic surface: 155.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.