MMsINC Database Search


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MMsINC code: MMs02613585

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1cc(cnc1N(CC)CC)-c1ccccc1

InChI:

InChI=1/C14H17N3/c1-3-17(4-2)14-15-10-13(11-16-14)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5547 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.89769	SlogP: 2.9898	Reactive groups: 0

Topological Properties
Globularity: 0.0410215	Sterimol/B1: 2.20573	Sterimol/B2: 2.38406	Sterimol/B3: 3.91104
Sterimol/B4: 6.52164	Sterimol/L: 14.0511

Surface and Volume Properties
Accessible surface: 470.408	Positive charged surface: 323.626	Negative charged surface: 136.424	Volume: 243.5
Hydrophobic surface: 400.903	Hydrophilic surface: 69.505

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.