MMsINC Database Search


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MMsINC code: MMs01928060

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

o1c2c(nc(nc2N(CCO)CCO)CC)c2c1cccc2

InChI:

InChI=1/C16H19N3O3/c1-2-13-17-14-11-5-3-4-6-12(11)22-15(14)16(18-13)19(7-9-20)8-10-21/h3-6,20-21H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.519 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.5762	SlogP: 1.72937	Reactive groups: 0

Topological Properties
Globularity: 0.142331	Sterimol/B1: 2.52116	Sterimol/B2: 3.77206	Sterimol/B3: 4.37379
Sterimol/B4: 8.9903	Sterimol/L: 14.2928

Surface and Volume Properties
Accessible surface: 537.363	Positive charged surface: 389.693	Negative charged surface: 142.055	Volume: 286.25
Hydrophobic surface: 392.952	Hydrophilic surface: 144.411

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.