MMsINC Database Search


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MMsINC code: MMs01165686

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(NCc1ccccc1)N1Cc2c(nc(nc2N(CC)C)C)CC1

InChI:

InChI=1/C19H25N5O/c1-4-23(3)18-16-13-24(11-10-17(16)21-14(2)22-18)19(25)20-12-15-8-6-5-7-9-15/h5-9H,4,10-13H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8344 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -2.83196	SlogP: 3.04179	Reactive groups: 0

Topological Properties
Globularity: 0.14956	Sterimol/B1: 2.10913	Sterimol/B2: 2.15536	Sterimol/B3: 6.1311
Sterimol/B4: 9.43934	Sterimol/L: 15.3535

Surface and Volume Properties
Accessible surface: 634.792	Positive charged surface: 458.351	Negative charged surface: 176.441	Volume: 342.75
Hydrophobic surface: 542.328	Hydrophilic surface: 92.464

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.