MMsINC Database Search


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MMsINC code: MMs03210231

Type: Neutral
Formula: C₁₁H₁₉N₃

SMILES:

n1ccccc1N(NCCC(C)C)C

InChI:

InChI=1/C11H19N3/c1-10(2)7-9-13-14(3)11-6-4-5-8-12-11/h4-6,8,10,13H,7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0711 kcal/mol

Physical Properties
Molecular Weight: 193.294 g/mol	logS: -1.38518	SlogP: 2.0685	Reactive groups: 0

Topological Properties
Globularity: 0.0771478	Sterimol/B1: 2.22424	Sterimol/B2: 3.37498	Sterimol/B3: 4.27681
Sterimol/B4: 5.67189	Sterimol/L: 13.9002

Surface and Volume Properties
Accessible surface: 448.648	Positive charged surface: 340.939	Negative charged surface: 107.709	Volume: 217.75
Hydrophobic surface: 379.38	Hydrophilic surface: 69.268

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.