MMsINC Database Search


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MMsINC code: MMs02610666

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)N1CCCCC1)-c1cccnc1

InChI:

InChI=1/C19H19N5/c1-2-11-24(12-3-1)18-13-17(16-5-4-8-21-14-16)22-19(23-18)15-6-9-20-10-7-15/h4-10,13-14H,1-3,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4914 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -3.84512	SlogP: 3.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0302269	Sterimol/B1: 3.05409	Sterimol/B2: 3.2056	Sterimol/B3: 3.57658
Sterimol/B4: 9.74546	Sterimol/L: 14.8598

Surface and Volume Properties
Accessible surface: 568.203	Positive charged surface: 415.785	Negative charged surface: 141.347	Volume: 316
Hydrophobic surface: 499.221	Hydrophilic surface: 68.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.