MMsINC Database Search


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MMsINC code: MMs01144676

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(Nc1c(cccc1C)C)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C19H25N5O/c1-12-7-6-8-13(2)17(12)22-19(25)24-10-9-16-15(11-24)18(23(4)5)21-14(3)20-16/h6-8H,9-11H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1512 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -2.88165	SlogP: 3.32443	Reactive groups: 0

Topological Properties
Globularity: 0.124308	Sterimol/B1: 2.50509	Sterimol/B2: 3.98031	Sterimol/B3: 6.09645
Sterimol/B4: 6.2586	Sterimol/L: 16.3509

Surface and Volume Properties
Accessible surface: 610.544	Positive charged surface: 456.709	Negative charged surface: 153.835	Volume: 339.75
Hydrophobic surface: 564.57	Hydrophilic surface: 45.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.