MMsINC Database Search


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MMsINC code: MMs01147873

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(Nc1ccccc1C)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C18H23N5O/c1-12-7-5-6-8-15(12)21-18(24)23-10-9-16-14(11-23)17(22(3)4)20-13(2)19-16/h5-8H,9-11H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8364 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -2.72118	SlogP: 3.01601	Reactive groups: 0

Topological Properties
Globularity: 0.0660905	Sterimol/B1: 2.75688	Sterimol/B2: 3.17595	Sterimol/B3: 4.06978
Sterimol/B4: 7.02038	Sterimol/L: 15.9265

Surface and Volume Properties
Accessible surface: 590.761	Positive charged surface: 440.63	Negative charged surface: 150.132	Volume: 326.125
Hydrophobic surface: 537.42	Hydrophilic surface: 53.341

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.