MMsINC Database Search


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MMsINC code: MMs02289649

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C/1NC(=N\C\1=C/c1ccc(cc1)C)N1CCCCC1

InChI:

InChI=1/C16H19N3O/c1-12-5-7-13(8-6-12)11-14-15(20)18-16(17-14)19-9-3-2-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(H,17,18,20)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7066 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.6966	SlogP: 2.30762	Reactive groups: 0

Topological Properties
Globularity: 0.0286255	Sterimol/B1: 2.45814	Sterimol/B2: 2.94777	Sterimol/B3: 3.13424
Sterimol/B4: 8.23882	Sterimol/L: 14.9954

Surface and Volume Properties
Accessible surface: 516.465	Positive charged surface: 343.222	Negative charged surface: 173.243	Volume: 273
Hydrophobic surface: 417.953	Hydrophilic surface: 98.512

Pharmacophoric Properties
Hydrogen bond donors: 1	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.