MMsINC Database Search


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MMsINC code: MMs02815519

Type: Neutral
Formula: C₁₇H₂₃N₅

SMILES:

n1c(CC)c(-c2ccc(N3CCCCC3)cc2)c(nc1N)N

InChI:

InChI=1/C17H23N5/c1-2-14-15(16(18)21-17(19)20-14)12-6-8-13(9-7-12)22-10-4-3-5-11-22/h6-9H,2-5,10-11H2,1H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6238 kcal/mol

Physical Properties
Molecular Weight: 297.406 g/mol	logS: -4.2656	SlogP: 2.86067	Reactive groups: 0

Topological Properties
Globularity: 0.0743615	Sterimol/B1: 2.21302	Sterimol/B2: 2.49804	Sterimol/B3: 4.87481
Sterimol/B4: 7.48153	Sterimol/L: 16.8907

Surface and Volume Properties
Accessible surface: 553.424	Positive charged surface: 423.845	Negative charged surface: 129.018	Volume: 301.5
Hydrophobic surface: 353.452	Hydrophilic surface: 199.972

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