MMsINC Database Search


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MMsINC code: MMs03182862

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)NCCCC

InChI:

InChI=1/C15H19N3O2/c1-3-4-9-16-14(19)10-13-17-15(20-18-13)12-8-6-5-7-11(12)2/h5-8H,3-4,9-10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0337 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.90945	SlogP: 2.50379	Reactive groups: 0

Topological Properties
Globularity: 0.0392746	Sterimol/B1: 2.92006	Sterimol/B2: 4.22831	Sterimol/B3: 4.31029
Sterimol/B4: 4.45734	Sterimol/L: 18.5879

Surface and Volume Properties
Accessible surface: 555.985	Positive charged surface: 366.955	Negative charged surface: 189.031	Volume: 274.625
Hydrophobic surface: 433.656	Hydrophilic surface: 122.329

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.