MMsINC Database Search


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MMsINC code: MMs00415364

Type: Neutral
Formula: C₁₉H₂₆N₆O

SMILES:

O(CCCNc1nc(nc2n(nnc12)Cc1ccccc1)C(C)(C)C)C

InChI:

InChI=1/C19H26N6O/c1-19(2,3)18-21-16(20-11-8-12-26-4)15-17(22-18)25(24-23-15)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6942 kcal/mol

Physical Properties
Molecular Weight: 354.458 g/mol	logS: -3.53566	SlogP: 3.2819	Reactive groups: 0

Topological Properties
Globularity: 0.0812769	Sterimol/B1: 2.92184	Sterimol/B2: 4.0858	Sterimol/B3: 4.21572
Sterimol/B4: 8.27924	Sterimol/L: 18.4769

Surface and Volume Properties
Accessible surface: 660.625	Positive charged surface: 469.122	Negative charged surface: 191.503	Volume: 357.75
Hydrophobic surface: 503.924	Hydrophilic surface: 156.701

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.