MMsINC Database Search


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MMsINC code: MMs01038479

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCCCC)-c1ccccc1

InChI:

InChI=1/C15H19N3O2/c1-2-3-11-16-13(19)9-10-14-17-15(18-20-14)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6796 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.31745	SlogP: 2.58547	Reactive groups: 0

Topological Properties
Globularity: 0.0305668	Sterimol/B1: 2.51593	Sterimol/B2: 2.94288	Sterimol/B3: 3.9956
Sterimol/B4: 5.24391	Sterimol/L: 20.0546

Surface and Volume Properties
Accessible surface: 568.465	Positive charged surface: 371.833	Negative charged surface: 196.632	Volume: 273.375
Hydrophobic surface: 448.548	Hydrophilic surface: 119.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.