MMsINC Database Search


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MMsINC code: MMs01816990

Type: Neutral
Formula: C₁₉H₂₅N₅O₂

SMILES:

O(CCCNC(=O)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3)C

InChI:

InChI=1/C19H25N5O2/c1-12(2)11-24-17(20)15(19(25)21-9-6-10-26-3)16-18(24)23-14-8-5-4-7-13(14)22-16/h4-5,7-8,12H,6,9-11,20H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2572 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -3.79984	SlogP: 2.8554	Reactive groups: 0

Topological Properties
Globularity: 0.0631964	Sterimol/B1: 2.29396	Sterimol/B2: 2.62435	Sterimol/B3: 5.23191
Sterimol/B4: 11.2508	Sterimol/L: 16.9802

Surface and Volume Properties
Accessible surface: 660.244	Positive charged surface: 477.864	Negative charged surface: 182.38	Volume: 351
Hydrophobic surface: 496.537	Hydrophilic surface: 163.707

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.