MMsINC Database Search


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MMsINC code: MMs03430482

Type: Neutral
Formula: C₁₉H₂₆N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CCCC1c2c(nc(nc2N)N)CC1

InChI:

InChI=1/C19H26N4O3/c1-24-14-9-11(10-15(25-2)17(14)26-3)5-4-6-12-7-8-13-16(12)18(20)23-19(21)22-13/h9-10,12H,4-8H2,1-3H3,(H4,20,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0054 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -4.41505	SlogP: 2.71944	Reactive groups: 0

Topological Properties
Globularity: 0.0559963	Sterimol/B1: 2.38987	Sterimol/B2: 2.64817	Sterimol/B3: 4.9506
Sterimol/B4: 9.23445	Sterimol/L: 19.5102

Surface and Volume Properties
Accessible surface: 660.233	Positive charged surface: 551.801	Negative charged surface: 108.432	Volume: 350.5
Hydrophobic surface: 466.311	Hydrophilic surface: 193.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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.