MMsINC Database Search


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MMsINC code: MMs01781363

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

Oc1n(-c2ccc(cc2)CCCC)c(nc1)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C19H23N5O/c1-4-5-6-15-7-9-16(10-8-15)24-17(25)12-20-19(24)23-18-21-13(2)11-14(3)22-18/h7-12,25H,4-6H2,1-3H3,(H,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1195 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -6.0293	SlogP: 4.07091	Reactive groups: 0

Topological Properties
Globularity: 0.0362258	Sterimol/B1: 2.80346	Sterimol/B2: 3.41589	Sterimol/B3: 4.26556
Sterimol/B4: 9.18281	Sterimol/L: 17.8163

Surface and Volume Properties
Accessible surface: 651.65	Positive charged surface: 459.634	Negative charged surface: 192.016	Volume: 338.5
Hydrophobic surface: 532.297	Hydrophilic surface: 119.353

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.