MMsINC Database Search


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MMsINC code: MMs01883373

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

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

InChI:

InChI=1/C16H19N3O/c1-4-13-17-14-11-9-7-8-10-12(11)20-15(14)16(18-13)19(5-2)6-3/h7-10H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.291 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.6357	SlogP: 3.78457	Reactive groups: 0

Topological Properties
Globularity: 0.100831	Sterimol/B1: 2.18105	Sterimol/B2: 2.46747	Sterimol/B3: 4.97614
Sterimol/B4: 9.61944	Sterimol/L: 13.5881

Surface and Volume Properties
Accessible surface: 524.297	Positive charged surface: 355.998	Negative charged surface: 162.254	Volume: 276.75
Hydrophobic surface: 419.625	Hydrophilic surface: 104.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.